hept-2-enoic acid

C7H12O2 — CID 29373

IUPAChept-2-enoic acid
SMILESCCCCC=CC(=O)O
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyYURNCBVQZBJDAJ-UHFFFAOYSA-N
MW128.17 g/mol
LogP1.82
Rot. Bonds4

About hept-2-enoic acid

hept-2-enoic acid (PubChem CID 29373) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is hept-2-enoic acid.

Molecular Properties

Compound Namehept-2-enoic acid
PubChem CID29373
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Namehept-2-enoic acid
SMILESCCCCC=CC(=O)O
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyYURNCBVQZBJDAJ-UHFFFAOYSA-N
XLogP1.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hept-2-enoic acid?
The IUPAC name of hept-2-enoic acid (CID 29373) is hept-2-enoic acid.
What is the SMILES notation for hept-2-enoic acid?
The canonical SMILES for hept-2-enoic acid is CCCCC=CC(=O)O.
What is the InChIKey of hept-2-enoic acid?
The InChIKey is YURNCBVQZBJDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of hept-2-enoic acid?
hept-2-enoic acid has a molecular weight of 128.17 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hept-2-enoic acid is sourced from PubChem (CID 29373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).