(4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one

C21H38O2 — CID 102487409

IUPAC(4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one
SMILESC/C=C(\CC)CC/C=C(\CC)C[C@H](C)[C@H](O)C(CC)C(=O)CC
InChIInChI=1S/C21H38O2/c1-7-17(8-2)13-12-14-18(9-3)15-16(6)21(23)19(10-4)20(22)11-5/h7,14,16,19,21,23H,8-13,15H2,1-6H3/b17-7+,18-14+/t16-,19?,21-/m0/s1
InChIKeyRIAOMYRFEXWECY-YKUNDYJLSA-N
MW322.53 g/mol
LogP5.85
Rot. Bonds12

About (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one

(4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one (PubChem CID 102487409) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one.

Molecular Properties

Compound Name(4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one
PubChem CID102487409
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one
SMILESC/C=C(\CC)CC/C=C(\CC)C[C@H](C)[C@H](O)C(CC)C(=O)CC
InChIInChI=1S/C21H38O2/c1-7-17(8-2)13-12-14-18(9-3)15-16(6)21(23)19(10-4)20(22)11-5/h7,14,16,19,21,23H,8-13,15H2,1-6H3/b17-7+,18-14+/t16-,19?,21-/m0/s1
InChIKeyRIAOMYRFEXWECY-YKUNDYJLSA-N
XLogP5.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one?
The IUPAC name of (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one (CID 102487409) is (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one.
What is the SMILES notation for (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one?
The canonical SMILES for (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one is C/C=C(\CC)CC/C=C(\CC)C[C@H](C)[C@H](O)C(CC)C(=O)CC.
What is the InChIKey of (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one?
The InChIKey is RIAOMYRFEXWECY-YKUNDYJLSA-N. The full InChI is InChI=1S/C21H38O2/c1-7-17(8-2)13-12-14-18(9-3)15-16(6)21(23)19(10-4)20(22)11-5/h7,14,16,19,21,23H,8-13,15H2,1-6H3/b17-7+,18-14+/t16-,19?,21-/m0/s1.
What are the key properties of (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one?
(4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one has a molecular weight of 322.53 g/mol, XLogP of 5.85, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S,8E,12E)-4,8,12-triethyl-5-hydroxy-6-methyltetradeca-8,12-dien-3-one is sourced from PubChem (CID 102487409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).