[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate

C39H60O7 — CID 89233543

IUPAC[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate
SMILESC=CC(=C)OCCCCCC(=O)OC1(C#CC2(OC(=O)CCCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1
InChIInChI=1S/C39H60O7/c1-6-16-33-20-24-38(25-21-33,45-36(41)18-12-10-14-30-43-32(5)8-3)28-29-39(26-22-34(17-7-2)23-27-39)46-37(42)19-13-11-15-31-44-35(40)9-4/h8-9,33-34H,3-7,10-27,30-31H2,1-2H3
InChIKeyWTEWMYSAFCCKKN-UHFFFAOYSA-N
MW640.90 g/mol
LogP9.10
Rot. Bonds21

About [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate

[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate (PubChem CID 89233543) has the molecular formula C39H60O7 and a molecular weight of 640.90 g/mol. Its IUPAC name is [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate.

Molecular Properties

Compound Name[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate
PubChem CID89233543
Molecular FormulaC39H60O7
Molecular Weight640.90 g/mol
Exact Mass640.43
IUPAC Name[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate
SMILESC=CC(=C)OCCCCCC(=O)OC1(C#CC2(OC(=O)CCCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1
InChIInChI=1S/C39H60O7/c1-6-16-33-20-24-38(25-21-33,45-36(41)18-12-10-14-30-43-32(5)8-3)28-29-39(26-22-34(17-7-2)23-27-39)46-37(42)19-13-11-15-31-44-35(40)9-4/h8-9,33-34H,3-7,10-27,30-31H2,1-2H3
InChIKeyWTEWMYSAFCCKKN-UHFFFAOYSA-N
XLogP9.10
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 59.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-prop-2-enoyloxyhexanoate
CID 89075363
3-[1-[2-[1-(3-buta-1,3-dien-2-yloxypropoxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl]oxypropyl prop-2-enoate
CID 59309314
4-buta-1,3-dien-2-yloxybutyl 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 88949927
[1-[2-[7-[1-[4-(6-buta-1,3-dien-2-yloxyhexoxy)benzoyl]oxy-4-(4-propylcyclohexyl)cyclohexyl]-9H-fluoren-2-yl]ethynyl]-4-(4-propylcyclohexyl)cyclohexyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 89069490
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
3-[1-[(5S)-5-methyl-5-(3-prop-2-enoyloxypropylperoxy)octa-1,3-diynyl]-4-propylcyclohexyl]peroxypropyl prop-2-enoate
CID 129190096
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
2-[4-butyl-1-(2-prop-2-enoyloxyethyl)cyclohexyl]ethyl prop-2-enoate
CID 129143051
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
4-(2-methylprop-2-enoyloxy)butyl 4-propylcyclohexane-1-carboxylate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-(4-propylcyclohexyl)cyclohexyl]ethyl 2-methylprop-2-enoate;2-[1-[2-(2-methylprop-2-enoyloxy)ethyl]-4-propylcyclohexyl]ethyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate;4-prop-2-enoyloxybutyl 4-propylcyclohexane-1-carboxylate;2-[1-(2-prop-2-enoyloxyethyl)-4-(4-propylcyclohexyl)cyclohexyl]ethyl prop-2-enoate;2-[1-(2-prop-2-enoyloxyethyl)-4-propylcyclohexyl]ethyl prop-2-enoate;6-prop-2-enoyloxyhexyl 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 162094296
2-[1-(2-prop-2-enoxyethyl)-4-propylcyclohexyl]ethyl prop-2-enoate
CID 146666204
heptadecyl prop-2-enoate;hexadecyl prop-2-enoate;octadecyl prop-2-enoate;pentadecyl prop-2-enoate;tetradecyl prop-2-enoate
CID 159699669

Frequently Asked Questions

What is the IUPAC name of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate?
The IUPAC name of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate (CID 89233543) is [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate.
What is the SMILES notation for [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate?
The canonical SMILES for [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate is C=CC(=C)OCCCCCC(=O)OC1(C#CC2(OC(=O)CCCCCOC(=O)C=C)CCC(CCC)CC2)CCC(CCC)CC1.
What is the InChIKey of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate?
The InChIKey is WTEWMYSAFCCKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O7/c1-6-16-33-20-24-38(25-21-33,45-36(41)18-12-10-14-30-43-32(5)8-3)28-29-39(26-22-34(17-7-2)23-27-39)46-37(42)19-13-11-15-31-44-35(40)9-4/h8-9,33-34H,3-7,10-27,30-31H2,1-2H3.
What are the key properties of [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate?
[1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate has a molecular weight of 640.90 g/mol, XLogP of 9.10, 21 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[1-(6-prop-2-enoyloxyhexanoyloxy)-4-propylcyclohexyl]ethynyl]-4-propylcyclohexyl] 6-buta-1,3-dien-2-yloxyhexanoate is sourced from PubChem (CID 89233543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).