(E)-hept-4-enoic acid

C7H12O2 — CID 5282711

IUPAC(E)-hept-4-enoic acid
SMILESCC/C=C/CCC(=O)O
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3+
InChIKeyKFXPOIKSDYRVKS-ONEGZZNKSA-N
MW128.17 g/mol
LogP1.82
Rot. Bonds4

About (E)-hept-4-enoic acid

(E)-hept-4-enoic acid (PubChem CID 5282711) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is (E)-hept-4-enoic acid.

Molecular Properties

Compound Name(E)-hept-4-enoic acid
PubChem CID5282711
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name(E)-hept-4-enoic acid
SMILESCC/C=C/CCC(=O)O
InChIInChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3+
InChIKeyKFXPOIKSDYRVKS-ONEGZZNKSA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-hept-4-enoic acid?
The IUPAC name of (E)-hept-4-enoic acid (CID 5282711) is (E)-hept-4-enoic acid.
What is the SMILES notation for (E)-hept-4-enoic acid?
The canonical SMILES for (E)-hept-4-enoic acid is CC/C=C/CCC(=O)O.
What is the InChIKey of (E)-hept-4-enoic acid?
The InChIKey is KFXPOIKSDYRVKS-ONEGZZNKSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h3-4H,2,5-6H2,1H3,(H,8,9)/b4-3+.
What are the key properties of (E)-hept-4-enoic acid?
(E)-hept-4-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 (E)-hept-4-enoic acid is sourced from PubChem (CID 5282711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).