methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate

C52H74O9 — CID 158434625

IUPACmethane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate
SMILESC.C.C.C.C.C.COCCOCC(COCCOC)COCCOCC(=O)OC1Cc2ccccc2C#Cc2ccccc21.OC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C30H38O8.C16H12O.6CH4/c1-32-13-15-34-20-24(21-35-16-14-33-2)22-36-17-18-37-23-30(31)38-29-19-27-9-4-3-7-25(27)11-12-26-8-5-6-10-28(26)29;17-16-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)16;;;;;;/h3-10,24,29H,13-23H2,1-2H3;1-8,16-17H,11H2;6*1H4
InChIKeyHCBPIWYXECXKRN-UHFFFAOYSA-N
MW843.16 g/mol
LogP9.69
Rot. Bonds18

About methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate

methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate (PubChem CID 158434625) has the molecular formula C52H74O9 and a molecular weight of 843.16 g/mol. Its IUPAC name is methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate
PubChem CID158434625
Molecular FormulaC52H74O9
Molecular Weight843.16 g/mol
Exact Mass842.53
IUPAC Namemethane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate
SMILESC.C.C.C.C.C.COCCOCC(COCCOC)COCCOCC(=O)OC1Cc2ccccc2C#Cc2ccccc21.OC1Cc2ccccc2C#Cc2ccccc21
InChIInChI=1S/C30H38O8.C16H12O.6CH4/c1-32-13-15-34-20-24(21-35-16-14-33-2)22-36-17-18-37-23-30(31)38-29-19-27-9-4-3-7-25(27)11-12-26-8-5-6-10-28(26)29;17-16-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)16;;;;;;/h3-10,24,29H,13-23H2,1-2H3;1-8,16-17H,11H2;6*1H4
InChIKeyHCBPIWYXECXKRN-UHFFFAOYSA-N
XLogP9.69
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.16
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate with MolForge

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Related Compounds

2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxy)acetamide
CID 121324023
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4,4,6-trimethyl-8-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)octanoate
CID 160576422
(4-methylphenyl) 2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl carbonate
CID 134386794
2-[[2-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyloxycarbonylamino)acetyl]amino]acetic acid
CID 155023975
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 4-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethylamino]-4-oxobutanoate
CID 58435575
(3S,6S)-3,6-dimethyl-1,4-dioxane-2,5-dione;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl (2S)-2-hydroxypropanoate
CID 160682863
(10-methyl-2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,10,12,14-heptaenyl) 2-methoxyacetate
CID 163982300
2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 3-[3-[1,3-bis[[4-[5-[2-(hydroxymethyl)-3,3-dimethylbutoxy]carbonyloxy-2,5-dimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxy]propan-2-yloxy]-3-methylbutoxy]-3-methylbutanoate
CID 121265061
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2,3-dihydro-1H-inden-1-ol
CID 104564613
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(2-methoxyethoxy)butan-2-ol
CID 102927663
methyl 3-(2-amino-2,3-dihydro-1H-inden-1-yl)-5-methoxypentanoate
CID 68597111
2-[2-[2-[[4-oxo-4-(2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl)butanoyl]amino]ethoxy]ethoxy]ethyl dipropan-2-yl phosphate
CID 166039946

Frequently Asked Questions

What is the IUPAC name of methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate?
The IUPAC name of methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate (CID 158434625) is methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate.
What is the SMILES notation for methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate?
The canonical SMILES for methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate is C.C.C.C.C.C.COCCOCC(COCCOC)COCCOCC(=O)OC1Cc2ccccc2C#Cc2ccccc21.OC1Cc2ccccc2C#Cc2ccccc21.
What is the InChIKey of methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate?
The InChIKey is HCBPIWYXECXKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O8.C16H12O.6CH4/c1-32-13-15-34-20-24(21-35-16-14-33-2)22-36-17-18-37-23-30(31)38-29-19-27-9-4-3-7-25(27)11-12-26-8-5-6-10-28(26)29;17-16-11-14-7-2-1-5-12(14)9-10-13-6-3-4-8-15(13)16;;;;;;/h3-10,24,29H,13-23H2,1-2H3;1-8,16-17H,11H2;6*1H4.
What are the key properties of methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate?
methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate has a molecular weight of 843.16 g/mol, XLogP of 9.69, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-ol;2-tricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-ynyl 2-[2-[3-(2-methoxyethoxy)-2-(2-methoxyethoxymethyl)propoxy]ethoxy]acetate is sourced from PubChem (CID 158434625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).