(E)-2-ethylhept-2-enal

C9H16O — CID 6435838

IUPAC(E)-2-ethylhept-2-enal
SMILESCCCC/C=C(/C=O)CC
InChIInChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7+
InChIKeyRKQKOUYEJBHOFR-VQHVLOKHSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds5

About (E)-2-ethylhept-2-enal

(E)-2-ethylhept-2-enal (PubChem CID 6435838) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-2-ethylhept-2-enal.

Molecular Properties

Compound Name(E)-2-ethylhept-2-enal
PubChem CID6435838
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-2-ethylhept-2-enal
SMILESCCCC/C=C(/C=O)CC
InChIInChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7+
InChIKeyRKQKOUYEJBHOFR-VQHVLOKHSA-N
XLogP2.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.71
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)-2-ethylhept-2-enal?
The IUPAC name of (E)-2-ethylhept-2-enal (CID 6435838) is (E)-2-ethylhept-2-enal.
What is the SMILES notation for (E)-2-ethylhept-2-enal?
The canonical SMILES for (E)-2-ethylhept-2-enal is CCCC/C=C(/C=O)CC.
What is the InChIKey of (E)-2-ethylhept-2-enal?
The InChIKey is RKQKOUYEJBHOFR-VQHVLOKHSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-6-7-9(4-2)8-10/h7-8H,3-6H2,1-2H3/b9-7+.
What are the key properties of (E)-2-ethylhept-2-enal?
(E)-2-ethylhept-2-enal has a molecular weight of 140.23 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethylhept-2-enal is sourced from PubChem (CID 6435838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).