5-hydroxyhepta-1,6-dien-3-one

C7H10O2 — CID 157461743

IUPAC5-hydroxyhepta-1,6-dien-3-one
SMILESC=CC(=O)CC(O)C=C
InChIInChI=1S/C7H10O2/c1-3-6(8)5-7(9)4-2/h3-4,6,8H,1-2,5H2
InChIKeyBTZWCWJPXHMGHZ-UHFFFAOYSA-N
MW126.15 g/mol
LogP0.68
Rot. Bonds4

About 5-hydroxyhepta-1,6-dien-3-one

5-hydroxyhepta-1,6-dien-3-one (PubChem CID 157461743) has the molecular formula C7H10O2 and a molecular weight of 126.15 g/mol. Its IUPAC name is 5-hydroxyhepta-1,6-dien-3-one.

Molecular Properties

Compound Name5-hydroxyhepta-1,6-dien-3-one
PubChem CID157461743
Molecular FormulaC7H10O2
Molecular Weight126.15 g/mol
Exact Mass126.07
IUPAC Name5-hydroxyhepta-1,6-dien-3-one
SMILESC=CC(=O)CC(O)C=C
InChIInChI=1S/C7H10O2/c1-3-6(8)5-7(9)4-2/h3-4,6,8H,1-2,5H2
InChIKeyBTZWCWJPXHMGHZ-UHFFFAOYSA-N
XLogP0.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500126.15
LogP ≤ 50.68
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'}

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Related Compounds

(3S)-3-hydroxypent-4-enoic acid
CID 12740485
5-hydroxy-6-methylhept-1-en-3-one
CID 10606842
[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate
CID 102443004
(5S)-1,1-diethoxy-5-hydroxyhepta-1,6-dien-3-one
CID 59787433
(5R)-6,6,6-trichloro-5-hydroxyhex-1-en-3-one
CID 131230041
5-aminohex-1-en-3-one
CID 116555878
(3R,5R)-hepta-1,6-diene-3,5-diol
CID 11480453
5,6,6-trimethylhept-1-en-3-one
CID 114982432
(3R)-3-hydroxy-N-methoxy-N-methylpent-4-enamide
CID 25259472
5-hydroxyhexacos-1-en-3-one
CID 10430764
2-(3-oxopent-4-enyl)propanedioic acid
CID 139725128
6-methylnon-1-en-3-one
CID 173408928

Frequently Asked Questions

What is the IUPAC name of 5-hydroxyhepta-1,6-dien-3-one?
The IUPAC name of 5-hydroxyhepta-1,6-dien-3-one (CID 157461743) is 5-hydroxyhepta-1,6-dien-3-one.
What is the SMILES notation for 5-hydroxyhepta-1,6-dien-3-one?
The canonical SMILES for 5-hydroxyhepta-1,6-dien-3-one is C=CC(=O)CC(O)C=C.
What is the InChIKey of 5-hydroxyhepta-1,6-dien-3-one?
The InChIKey is BTZWCWJPXHMGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O2/c1-3-6(8)5-7(9)4-2/h3-4,6,8H,1-2,5H2.
What are the key properties of 5-hydroxyhepta-1,6-dien-3-one?
5-hydroxyhepta-1,6-dien-3-one has a molecular weight of 126.15 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxyhepta-1,6-dien-3-one is sourced from PubChem (CID 157461743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).