(E)-5-hydroxy-5,6-dimethylhept-3-en-2-one

C9H16O2 — CID 87291170

IUPAC(E)-5-hydroxy-5,6-dimethylhept-3-en-2-one
SMILESCC(=O)/C=C/C(C)(O)C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)9(4,11)6-5-8(3)10/h5-7,11H,1-4H3/b6-5+
InChIKeyUSROIJYVNQLRSV-AATRIKPKSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds3

About (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one

(E)-5-hydroxy-5,6-dimethylhept-3-en-2-one (PubChem CID 87291170) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one.

Molecular Properties

Compound Name(E)-5-hydroxy-5,6-dimethylhept-3-en-2-one
PubChem CID87291170
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name(E)-5-hydroxy-5,6-dimethylhept-3-en-2-one
SMILESCC(=O)/C=C/C(C)(O)C(C)C
InChIInChI=1S/C9H16O2/c1-7(2)9(4,11)6-5-8(3)10/h5-7,11H,1-4H3/b6-5+
InChIKeyUSROIJYVNQLRSV-AATRIKPKSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
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

4-Ethyl-4-hydroxycyclohexa-2,5-dien-1-one
CID 394647
(3E,6S)-6-hydroxy-6-methylocta-3,7-dien-2-one
CID 163071811
4-Hydroxy-3,4-dimethylcyclohexa-2,5-dien-1-one
CID 12561642
4-Tert-butylperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 15266135
4-Hydroxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 15322816
4-Hydroxy-4-prop-1-en-2-ylcyclohexa-2,5-dien-1-one
CID 91172213
4-Hydroperoxy-4-propan-2-ylcyclohexa-2,5-dien-1-one
CID 164680602
(3E,6R)-6-hydroxy-6-methylocta-3,7-dien-2-one
CID 163071809
5-Hydroxy-5-isopropyl-6-methyl-hepta-3,6-dien-2-one
CID 5363637
5,6-Dihydroxy-5-isopropyl-6-methyl-hept-3-en-2-one
CID 5365343
(E)-7-hydroxy-7-methyloct-5-en-4-one
CID 10997282
(E)-5-ethyl-5-hydroxy-6-methylhept-3-en-2-one
CID 14565818

Frequently Asked Questions

What is the IUPAC name of (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one?
The IUPAC name of (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one (CID 87291170) is (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one.
What is the SMILES notation for (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one?
The canonical SMILES for (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one is CC(=O)/C=C/C(C)(O)C(C)C.
What is the InChIKey of (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one?
The InChIKey is USROIJYVNQLRSV-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O2/c1-7(2)9(4,11)6-5-8(3)10/h5-7,11H,1-4H3/b6-5+.
What are the key properties of (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one?
(E)-5-hydroxy-5,6-dimethylhept-3-en-2-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-hydroxy-5,6-dimethylhept-3-en-2-one is sourced from PubChem (CID 87291170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).