(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one

C9H16O2 — CID 130038234

IUPAC(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
SMILESCC(O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-7(10)5-6-8(11)9(2,3)4/h5-7,10H,1-4H3/b6-5+
InChIKeyGULQIVGOQWJOPW-AATRIKPKSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds2

About (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one

(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one (PubChem CID 130038234) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one.

Molecular Properties

Compound Name(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
PubChem CID130038234
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one
SMILESCC(O)/C=C/C(=O)C(C)(C)C
InChIInChI=1S/C9H16O2/c1-7(10)5-6-8(11)9(2,3)4/h5-7,10H,1-4H3/b6-5+
InChIKeyGULQIVGOQWJOPW-AATRIKPKSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
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,6S)-6-hydroxy-2,2-dimethylhept-4-en-3-one
CID 10702067
(Z,5R)-5-hydroxyhex-3-en-2-one
CID 59975420
(E,5S)-5-hydroxyhex-3-en-2-one
CID 10678210
(E)-6-(methoxymethoxy)-2,2-dimethylhept-4-en-3-one
CID 100934483
1-hydroxy-4,4-dimethylpent-1-en-3-one
CID 40507364
(Z)-1-chloro-4,4-dimethylpent-1-en-3-one
CID 101417122
(Z)-1-fluoro-4,4-dimethylpent-1-en-3-one
CID 118186770
(4E,6E,8E)-2,2,11-trimethyldodeca-4,6,8-trien-3-one
CID 58017756
(2E,4E,6R)-6-hydroxy-N-[5-[[(2E,4E,6R)-6-hydroxy-3-methylhepta-2,4-dienoyl]amino]-2,2,4,4-tetramethyl-3-oxopentyl]-3-methylhepta-2,4-dienamide
CID 162849577
(E)-2,2-dimethylhept-4-en-3-one
CID 12757137
ethyl (2E,4E)-3-ethoxy-6-hydroxyhepta-2,4-dienoate
CID 11074755
(E)-N-butyl-4-hydroxypent-2-enamide
CID 15354770

Frequently Asked Questions

What is the IUPAC name of (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
The IUPAC name of (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one (CID 130038234) is (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one.
What is the SMILES notation for (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
The canonical SMILES for (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one is CC(O)/C=C/C(=O)C(C)(C)C.
What is the InChIKey of (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
The InChIKey is GULQIVGOQWJOPW-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(10)5-6-8(11)9(2,3)4/h5-7,10H,1-4H3/b6-5+.
What are the key properties of (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one?
(E)-6-hydroxy-2,2-dimethylhept-4-en-3-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-hydroxy-2,2-dimethylhept-4-en-3-one is sourced from PubChem (CID 130038234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).