(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one

C16H28O2 — CID 134993329

IUPAC(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one
SMILESCCCC/C(C)=C/C=C\C(=O)C(C)(O)CCCC
InChIInChI=1S/C16H28O2/c1-5-7-10-14(3)11-9-12-15(17)16(4,18)13-8-6-2/h9,11-12,18H,5-8,10,13H2,1-4H3/b12-9-,14-11+
InChIKeyOFRDIBHCMZWEMY-MMFCQQQJSA-N
MW252.40 g/mol
LogP4.19
Rot. Bonds9

About (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one

(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one (PubChem CID 134993329) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one.

Molecular Properties

Compound Name(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one
PubChem CID134993329
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one
SMILESCCCC/C(C)=C/C=C\C(=O)C(C)(O)CCCC
InChIInChI=1S/C16H28O2/c1-5-7-10-14(3)11-9-12-15(17)16(4,18)13-8-6-2/h9,11-12,18H,5-8,10,13H2,1-4H3/b12-9-,14-11+
InChIKeyOFRDIBHCMZWEMY-MMFCQQQJSA-N
XLogP4.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one?
The IUPAC name of (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one (CID 134993329) is (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one.
What is the SMILES notation for (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one?
The canonical SMILES for (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one is CCCC/C(C)=C/C=C\C(=O)C(C)(O)CCCC.
What is the InChIKey of (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one?
The InChIKey is OFRDIBHCMZWEMY-MMFCQQQJSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-7-10-14(3)11-9-12-15(17)16(4,18)13-8-6-2/h9,11-12,18H,5-8,10,13H2,1-4H3/b12-9-,14-11+.
What are the key properties of (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one?
(7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one has a molecular weight of 252.40 g/mol, XLogP of 4.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,9E)-5-hydroxy-5,10-dimethyltetradeca-7,9-dien-6-one is sourced from PubChem (CID 134993329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).