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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Related Compounds

Ethyl Oleate
CID 5363269
Butyl Oleate
CID 5354342
Ethyl linolenate
CID 5367460
Vernolate
CID 25246088
Cetyl Oleate
CID 5377655
Methyl acetyl ricinoleate
CID 5354176
Ethyl Linoleate
CID 5282184
Decyl Oleate
CID 5363234
Stearyl oleate
CID 5365194
Ethyl (9E,12E,15E)-Octadeca-9,12,15-Trienoate
CID 6371716
9,12-Octadecadienoic acid, ethyl ester
CID 5365672
Oleyl Oleate
CID 5364672

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).