4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate

C26H48O2 — CID 56936029

IUPAC4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C26H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h11-12,14-15,24-25H,5-10,13,16-23H2,1-4H3/b12-11-,15-14-
InChIKeyMYBYIJWCTLITRC-HDXUUTQWSA-N
MW392.67 g/mol
LogP8.56
Rot. Bonds19

About 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate

4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 56936029) has the molecular formula C26H48O2 and a molecular weight of 392.67 g/mol. Its IUPAC name is 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID56936029
Molecular FormulaC26H48O2
Molecular Weight392.67 g/mol
Exact Mass392.37
IUPAC Name4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC
InChIInChI=1S/C26H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h11-12,14-15,24-25H,5-10,13,16-23H2,1-4H3/b12-11-,15-14-
InChIKeyMYBYIJWCTLITRC-HDXUUTQWSA-N
XLogP8.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.67
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate (CID 56936029) is 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(CC)C(C)CCC.
What is the InChIKey of 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is MYBYIJWCTLITRC-HDXUUTQWSA-N. The full InChI is InChI=1S/C26H48O2/c1-5-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(27)28-25(7-3)24(4)22-6-2/h11-12,14-15,24-25H,5-10,13,16-23H2,1-4H3/b12-11-,15-14-.
What are the key properties of 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate?
4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 392.67 g/mol, XLogP of 8.56, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylheptan-3-yl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 56936029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).