(E)-hept-2-enal

C7H12O — CID 5283316

IUPAC(E)-hept-2-enal
SMILESCCCC/C=C/C=O
InChIInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
InChIKeyNDFKTBCGKNOHPJ-AATRIKPKSA-N
MW112.17 g/mol
LogP1.93
Rot. Bonds4

About (E)-hept-2-enal

(E)-hept-2-enal (PubChem CID 5283316) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is (E)-hept-2-enal.

Molecular Properties

Compound Name(E)-hept-2-enal
PubChem CID5283316
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name(E)-hept-2-enal
SMILESCCCC/C=C/C=O
InChIInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+
InChIKeyNDFKTBCGKNOHPJ-AATRIKPKSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (E)-hept-2-enal?
The IUPAC name of (E)-hept-2-enal (CID 5283316) is (E)-hept-2-enal.
What is the SMILES notation for (E)-hept-2-enal?
The canonical SMILES for (E)-hept-2-enal is CCCC/C=C/C=O.
What is the InChIKey of (E)-hept-2-enal?
The InChIKey is NDFKTBCGKNOHPJ-AATRIKPKSA-N. The full InChI is InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+.
What are the key properties of (E)-hept-2-enal?
(E)-hept-2-enal has a molecular weight of 112.17 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-hept-2-enal is sourced from PubChem (CID 5283316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).