(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one

C11H18O2 — CID 87428848

IUPAC(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one
SMILESCC(=O)/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C11H18O2/c1-9(7-8-12)5-4-6-10(2)11(3)13/h6-7,12H,4-5,8H2,1-3H3/b9-7+,10-6+
InChIKeyXTAZMRKHASYFBU-IDXDHNASSA-N
MW182.26 g/mol
LogP2.24
Rot. Bonds5

About (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one

(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one (PubChem CID 87428848) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one.

Molecular Properties

Compound Name(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one
PubChem CID87428848
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one
SMILESCC(=O)/C(C)=C/CC/C(C)=C/CO
InChIInChI=1S/C11H18O2/c1-9(7-8-12)5-4-6-10(2)11(3)13/h6-7,12H,4-5,8H2,1-3H3/b9-7+,10-6+
InChIKeyXTAZMRKHASYFBU-IDXDHNASSA-N
XLogP2.24
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one with MolForge

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Launch Full Analysis

Related Compounds

acetic acid;8-bromo-3,7-dimethylocta-2,6-dien-1-ol
CID 71360649
9-hydroxy-3,7-dimethylnona-3,7-dienoic acid
CID 54505470
(2E)-3,7-dimethylocta-2,6-dien-1-ol;hydrochloride
CID 126649589
(2Z,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaen-1-ol
CID 90659053
(2E,6E,10E,14E,18E,22E,26Z,30Z,34Z)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaen-1-ol
CID 172806438
(6E,10Z)-12-hydroxy-2,6,10-trimethyldodeca-1,6,10-trien-3-one
CID 86742985
methyl (4E,8E)-10-hydroxy-4,8-dimethyldeca-4,8-dienoate
CID 11680207
7-ethyl-3-methylnona-2,6-dien-1-ol
CID 54398542
(2E,7E,11E)-13-hydroxy-7,11-dimethyltrideca-2,7,11-trien-4-one
CID 21242335
(3E,8E)-3,9-dimethylundeca-3,8-diene-2,10-dione
CID 10443045
3-methylocta-2,6-dien-1-ol
CID 57183202
(E)-but-2-enoic acid;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 175185571

Frequently Asked Questions

What is the IUPAC name of (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one?
The IUPAC name of (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one (CID 87428848) is (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one.
What is the SMILES notation for (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one?
The canonical SMILES for (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one is CC(=O)/C(C)=C/CC/C(C)=C/CO.
What is the InChIKey of (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one?
The InChIKey is XTAZMRKHASYFBU-IDXDHNASSA-N. The full InChI is InChI=1S/C11H18O2/c1-9(7-8-12)5-4-6-10(2)11(3)13/h6-7,12H,4-5,8H2,1-3H3/b9-7+,10-6+.
What are the key properties of (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one?
(3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one has a molecular weight of 182.26 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,7E)-9-hydroxy-3,7-dimethylnona-3,7-dien-2-one is sourced from PubChem (CID 87428848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).