(E)-7-hydroxy-7-methyloct-5-en-4-one

C9H16O2 — CID 10997282

IUPAC(E)-7-hydroxy-7-methyloct-5-en-4-one
SMILESCCCC(=O)/C=C/C(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-8(10)6-7-9(2,3)11/h6-7,11H,4-5H2,1-3H3/b7-6+
InChIKeyCHJCSTIHIALTRC-VOTSOKGWSA-N
MW156.22 g/mol
LogP1.68
Rot. Bonds4

About (E)-7-hydroxy-7-methyloct-5-en-4-one

(E)-7-hydroxy-7-methyloct-5-en-4-one (PubChem CID 10997282) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-7-hydroxy-7-methyloct-5-en-4-one.

Molecular Properties

Compound Name(E)-7-hydroxy-7-methyloct-5-en-4-one
PubChem CID10997282
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-7-hydroxy-7-methyloct-5-en-4-one
SMILESCCCC(=O)/C=C/C(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-8(10)6-7-9(2,3)11/h6-7,11H,4-5H2,1-3H3/b7-6+
InChIKeyCHJCSTIHIALTRC-VOTSOKGWSA-N
XLogP1.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-7-hydroxy-8,8-dimethylnon-5-en-4-one
CID 24977919
(Z)-1-[[(Z)-3-oxohex-1-enyl]amino]hex-1-en-3-one
CID 131852545
(Z)-1-[(Z)-3-oxohex-1-enyl]sulfanylhex-1-en-3-one
CID 92858248
(2Z,4E)-2-hydroxy-6-oxonona-2,4-dienoic acid
CID 20839721
1,1,1-trifluoronon-2-en-4-one
CID 173295293
(5E,7E,9E)-10-chlorodeca-5,7,9-trien-4-one
CID 15455933
ethyl 4-oxohept-2-enoate
CID 71425644
(Z)-9,9-dimethyl-8-methylidenedec-6-en-5-one
CID 91607880
2,2-dimethyldec-6-en-5-one
CID 141426644
(E,10S,11R)-10,11-dihydroxy-10-methyl-7-oxotridec-8-enoic acid
CID 134892672
2-methylbutan-2-ol;pentan-2-one
CID 88715177
1-hydroxyiminopentan-2-one
CID 6410471

Frequently Asked Questions

What is the IUPAC name of (E)-7-hydroxy-7-methyloct-5-en-4-one?
The IUPAC name of (E)-7-hydroxy-7-methyloct-5-en-4-one (CID 10997282) is (E)-7-hydroxy-7-methyloct-5-en-4-one.
What is the SMILES notation for (E)-7-hydroxy-7-methyloct-5-en-4-one?
The canonical SMILES for (E)-7-hydroxy-7-methyloct-5-en-4-one is CCCC(=O)/C=C/C(C)(C)O.
What is the InChIKey of (E)-7-hydroxy-7-methyloct-5-en-4-one?
The InChIKey is CHJCSTIHIALTRC-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-8(10)6-7-9(2,3)11/h6-7,11H,4-5H2,1-3H3/b7-6+.
What are the key properties of (E)-7-hydroxy-7-methyloct-5-en-4-one?
(E)-7-hydroxy-7-methyloct-5-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-hydroxy-7-methyloct-5-en-4-one is sourced from PubChem (CID 10997282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).