(7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one

C16H28O3 — CID 143483487

IUPAC(7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one
SMILESC=C(C)C(/C=C(\C)[C@@H](O)CC(=O)C(C)CCC)OC
InChIInChI=1S/C16H28O3/c1-7-8-12(4)14(17)10-15(18)13(5)9-16(19-6)11(2)3/h9,12,15-16,18H,2,7-8,10H2,1,3-6H3/b13-9+/t12?,15-,16?/m0/s1
InChIKeyHAMJLNKYBAZABZ-ZHKHRBRZSA-N
MW268.40 g/mol
LogP3.28
Rot. Bonds9

About (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one

(7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one (PubChem CID 143483487) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one.

Molecular Properties

Compound Name(7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one
PubChem CID143483487
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name(7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one
SMILESC=C(C)C(/C=C(\C)[C@@H](O)CC(=O)C(C)CCC)OC
InChIInChI=1S/C16H28O3/c1-7-8-12(4)14(17)10-15(18)13(5)9-16(19-6)11(2)3/h9,12,15-16,18H,2,7-8,10H2,1,3-6H3/b13-9+/t12?,15-,16?/m0/s1
InChIKeyHAMJLNKYBAZABZ-ZHKHRBRZSA-N
XLogP3.28
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 44517933
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Acrl toxin I A
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Frequently Asked Questions

What is the IUPAC name of (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one?
The IUPAC name of (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one (CID 143483487) is (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one.
What is the SMILES notation for (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one?
The canonical SMILES for (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one is C=C(C)C(/C=C(\C)[C@@H](O)CC(=O)C(C)CCC)OC.
What is the InChIKey of (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one?
The InChIKey is HAMJLNKYBAZABZ-ZHKHRBRZSA-N. The full InChI is InChI=1S/C16H28O3/c1-7-8-12(4)14(17)10-15(18)13(5)9-16(19-6)11(2)3/h9,12,15-16,18H,2,7-8,10H2,1,3-6H3/b13-9+/t12?,15-,16?/m0/s1.
What are the key properties of (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one?
(7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one has a molecular weight of 268.40 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8E)-7-hydroxy-10-methoxy-4,8,11-trimethyldodeca-8,11-dien-5-one is sourced from PubChem (CID 143483487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).