2-acetylhept-6-enoic acid

C9H14O3 — CID 14867645

IUPAC2-acetylhept-6-enoic acid
SMILESC=CCCCC(C(C)=O)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-5-6-8(7(2)10)9(11)12/h3,8H,1,4-6H2,2H3,(H,11,12)
InChIKeyFQFJXFNOESMPQM-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds6

About 2-acetylhept-6-enoic acid

2-acetylhept-6-enoic acid (PubChem CID 14867645) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-acetylhept-6-enoic acid.

Molecular Properties

Compound Name2-acetylhept-6-enoic acid
PubChem CID14867645
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-acetylhept-6-enoic acid
SMILESC=CCCCC(C(C)=O)C(=O)O
InChIInChI=1S/C9H14O3/c1-3-4-5-6-8(7(2)10)9(11)12/h3,8H,1,4-6H2,2H3,(H,11,12)
InChIKeyFQFJXFNOESMPQM-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-aminohept-6-enoic acid
CID 71352792
(2R)-2-hydroxyhept-6-enoic acid
CID 55302354
benzene;2-but-3-enylpropanedioic acid
CID 174917168
2-hex-5-enyloct-7-enoic acid;2-pent-4-enylhept-6-enoic acid
CID 87921197
tert-butyl 2-acetyloct-7-enoate
CID 14641471
3-(2-hydroxyethyl)oct-7-en-2-one
CID 103343971
2-hex-5-enyl-1-morpholin-4-ylbutane-1,3-dione
CID 101231184
2-acetyl-6-hydroxyhexanoic acid
CID 59350415
1-acetyloxyhex-5-enyl acetate
CID 15000176
2-(2-but-3-en-2-ylhept-6-enyl)propanedioic acid
CID 91613990
5-acetyl-6-oxoheptanal;zirconium
CID 87182173
2-butan-2-ylhept-6-enoic acid
CID 142563847

Frequently Asked Questions

What is the IUPAC name of 2-acetylhept-6-enoic acid?
The IUPAC name of 2-acetylhept-6-enoic acid (CID 14867645) is 2-acetylhept-6-enoic acid.
What is the SMILES notation for 2-acetylhept-6-enoic acid?
The canonical SMILES for 2-acetylhept-6-enoic acid is C=CCCCC(C(C)=O)C(=O)O.
What is the InChIKey of 2-acetylhept-6-enoic acid?
The InChIKey is FQFJXFNOESMPQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-4-5-6-8(7(2)10)9(11)12/h3,8H,1,4-6H2,2H3,(H,11,12).
What are the key properties of 2-acetylhept-6-enoic acid?
2-acetylhept-6-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetylhept-6-enoic acid is sourced from PubChem (CID 14867645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).