(1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate

C25H44O4 — CID 58356892

IUPAC(1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate
SMILESCCCC(C)/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C25H44O4/c1-6-18-22(5)19-16-14-12-10-8-9-11-13-15-17-20-23(26)29-24(21(3)4)25(27)28-7-2/h10,12,16,19,21-22,24H,6-9,11,13-15,17-18,20H2,1-5H3/b12-10-,19-16-
InChIKeySRSKRPFCLQEFHG-VRFCVIOYSA-N
MW408.62 g/mol
LogP6.79
Rot. Bonds17

About (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate

(1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate (PubChem CID 58356892) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate.

Molecular Properties

Compound Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate
PubChem CID58356892
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name(1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate
SMILESCCCC(C)/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OCC)C(C)C
InChIInChI=1S/C25H44O4/c1-6-18-22(5)19-16-14-12-10-8-9-11-13-15-17-20-23(26)29-24(21(3)4)25(27)28-7-2/h10,12,16,19,21-22,24H,6-9,11,13-15,17-18,20H2,1-5H3/b12-10-,19-16-
InChIKeySRSKRPFCLQEFHG-VRFCVIOYSA-N
XLogP6.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate?
The IUPAC name of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate (CID 58356892) is (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate.
What is the SMILES notation for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate?
The canonical SMILES for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate is CCCC(C)/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OCC)C(C)C.
What is the InChIKey of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate?
The InChIKey is SRSKRPFCLQEFHG-VRFCVIOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-6-18-22(5)19-16-14-12-10-8-9-11-13-15-17-20-23(26)29-24(21(3)4)25(27)28-7-2/h10,12,16,19,21-22,24H,6-9,11,13-15,17-18,20H2,1-5H3/b12-10-,19-16-.
What are the key properties of (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate?
(1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate has a molecular weight of 408.62 g/mol, XLogP of 6.79, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethoxy-3-methyl-1-oxobutan-2-yl) (9Z,12Z)-14-methylheptadeca-9,12-dienoate is sourced from PubChem (CID 58356892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).