2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane

C31H60O15 — CID 163881594

IUPAC2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane
SMILESC.CCC(CC(=O)OCCOCC(COCCOC(=O)CC(CC)OCCO)OCCOC(=O)CC(CC)OCCO)OCCO
InChIInChI=1S/C30H56O15.CH4/c1-4-24(39-10-7-31)19-28(34)43-15-13-37-22-27(42-17-18-45-30(36)21-26(6-3)41-12-9-33)23-38-14-16-44-29(35)20-25(5-2)40-11-8-32;/h24-27,31-33H,4-23H2,1-3H3;1H4
InChIKeyPTRLVYIZXWJIBP-UHFFFAOYSA-N
MW672.81 g/mol
LogP1.20
Rot. Bonds32

About 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane

2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane (PubChem CID 163881594) has the molecular formula C31H60O15 and a molecular weight of 672.81 g/mol. Its IUPAC name is 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane.

Molecular Properties

Compound Name2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane
PubChem CID163881594
Molecular FormulaC31H60O15
Molecular Weight672.81 g/mol
Exact Mass672.39
IUPAC Name2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane
SMILESC.CCC(CC(=O)OCCOCC(COCCOC(=O)CC(CC)OCCO)OCCOC(=O)CC(CC)OCCO)OCCO
InChIInChI=1S/C30H56O15.CH4/c1-4-24(39-10-7-31)19-28(34)43-15-13-37-22-27(42-17-18-45-30(36)21-26(6-3)41-12-9-33)23-38-14-16-44-29(35)20-25(5-2)40-11-8-32;/h24-27,31-33H,4-23H2,1-3H3;1H4
InChIKeyPTRLVYIZXWJIBP-UHFFFAOYSA-N
XLogP1.20
TPSA194.97 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.81
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-O-[2-[2,3-bis[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]propoxy]ethyl] 3-O-ethyl 2-methylidenepropanedioate;3-O-[2-[3-[2-(2-ethoxycarbonylprop-2-enoyloxy)ethoxy]-2-(2-hydroxyethoxy)propoxy]ethyl] 1-O-ethyl 2-methylidenepropanedioate
CID 161437300
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]butoxy]ethoxy]ethoxy]ethanol
CID 18724197
2-[2-(2-acetyloxyethoxy)-3-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]propoxy]ethyl acetate
CID 59854102
2-[2-(2-acetyloxyethoxy)-3-[2,3-bis(2-acetyloxyethoxy)propoxy]propoxy]ethyl acetate
CID 159300101
2-[2-[3-[3-[3-[3-[3-[2,3-bis[2-(2-hydroxyethoxy)ethoxy]propoxy]-2-[2-(2-hydroxyethoxy)ethoxy]propoxy]-2-[2-(2-hydroxyethoxy)ethoxy]propoxy]-2-[2-(2-hydroxyethoxy)ethoxy]propoxy]-2-[2-(2-hydroxyethoxy)ethoxy]propoxy]-2-[2-(2-hydroxyethoxy)ethoxy]propoxy]ethoxy]ethanol
CID 59459960
2-[2-[2-[1-(2-propoxyethoxy)butan-2-yloxy]ethoxy]ethoxy]ethanol
CID 140916891
2-[2-[2-(2-ethoxyethoxy)ethoxy]butoxy]ethanol
CID 122516428
2-[2,3-bis[2-(2-hydroxypropanoyloxy)ethoxy]propoxy]ethyl 2-hydroxypropanoate
CID 164738437
2-[2-(2-acetyloxyethoxy)-3-hydroxypropoxy]ethyl acetate
CID 176616060
2-(1,3-dioctoxypropan-2-yloxy)ethanol
CID 132520295
2,3-dioctadecoxypropyl 4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butanoate
CID 147919368
2-(2-ethoxybutoxy)ethyl methyl carbonate
CID 87247647

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane?
The IUPAC name of 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane (CID 163881594) is 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane.
What is the SMILES notation for 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane?
The canonical SMILES for 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane is C.CCC(CC(=O)OCCOCC(COCCOC(=O)CC(CC)OCCO)OCCOC(=O)CC(CC)OCCO)OCCO.
What is the InChIKey of 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane?
The InChIKey is PTRLVYIZXWJIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O15.CH4/c1-4-24(39-10-7-31)19-28(34)43-15-13-37-22-27(42-17-18-45-30(36)21-26(6-3)41-12-9-33)23-38-14-16-44-29(35)20-25(5-2)40-11-8-32;/h24-27,31-33H,4-23H2,1-3H3;1H4.
What are the key properties of 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane?
2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane has a molecular weight of 672.81 g/mol, XLogP of 1.20, 32 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[2-[3-(2-hydroxyethoxy)pentanoyloxy]ethoxy]propoxy]ethyl 3-(2-hydroxyethoxy)pentanoate;methane is sourced from PubChem (CID 163881594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).