[2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

C42H78O7 — CID 118165817

IUPAC[2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)CCC(OCC(CCC)CCC)OCC(CCC)CCC
InChIInChI=1S/C42H78O7/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-40(44)46-35-39(32-43)36-47-41(45)30-31-42(48-33-37(25-7-2)26-8-3)49-34-38(27-9-4)28-10-5/h14-15,17-18,37-39,42-43H,6-13,16,19-36H2,1-5H3/b15-14-,18-17-
InChIKeyLAYKUXWKJBXXEO-NFYLBXPESA-N
MW695.08 g/mol
LogP11.07
Rot. Bonds36

About [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 118165817) has the molecular formula C42H78O7 and a molecular weight of 695.08 g/mol. Its IUPAC name is [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID118165817
Molecular FormulaC42H78O7
Molecular Weight695.08 g/mol
Exact Mass694.57
IUPAC Name[2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)CCC(OCC(CCC)CCC)OCC(CCC)CCC
InChIInChI=1S/C42H78O7/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-40(44)46-35-39(32-43)36-47-41(45)30-31-42(48-33-37(25-7-2)26-8-3)49-34-38(27-9-4)28-10-5/h14-15,17-18,37-39,42-43H,6-13,16,19-36H2,1-5H3/b15-14-,18-17-
InChIKeyLAYKUXWKJBXXEO-NFYLBXPESA-N
XLogP11.07
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds36
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.08
LogP ≤ 511.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 118165817) is [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC(CO)COC(=O)CCC(OCC(CCC)CCC)OCC(CCC)CCC.
What is the InChIKey of [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LAYKUXWKJBXXEO-NFYLBXPESA-N. The full InChI is InChI=1S/C42H78O7/c1-6-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29-40(44)46-35-39(32-43)36-47-41(45)30-31-42(48-33-37(25-7-2)26-8-3)49-34-38(27-9-4)28-10-5/h14-15,17-18,37-39,42-43H,6-13,16,19-36H2,1-5H3/b15-14-,18-17-.
What are the key properties of [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 695.08 g/mol, XLogP of 11.07, 36 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4,4-bis(2-propylpentoxy)butanoyloxymethyl]-3-hydroxypropyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 118165817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).