3-ethylhept-2-enal

C9H16O — CID 3746606

IUPAC3-ethylhept-2-enal
SMILESCCCCC(=CC=O)CC
InChIInChI=1S/C9H16O/c1-3-5-6-9(4-2)7-8-10/h7-8H,3-6H2,1-2H3
InChIKeyMDOHYUROSNDWQA-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.71
Rot. Bonds5

About 3-ethylhept-2-enal

3-ethylhept-2-enal (PubChem CID 3746606) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-ethylhept-2-enal.

Molecular Properties

Compound Name3-ethylhept-2-enal
PubChem CID3746606
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-ethylhept-2-enal
SMILESCCCCC(=CC=O)CC
InChIInChI=1S/C9H16O/c1-3-5-6-9(4-2)7-8-10/h7-8H,3-6H2,1-2H3
InChIKeyMDOHYUROSNDWQA-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-ethyl-6-pyrrol-1-ylhex-2-enal
CID 135042084
1-[(E)-2-ethylhex-1-enyl]piperidine
CID 90470845
3-methyloct-2-enal
CID 54333143
3-ethylnon-3-en-5-one
CID 14567344
3-ethyl-N,N-dimethylhept-2-enamide
CID 71421638
3-ethyloct-2-en-1-ol;formic acid
CID 71407316
sodium (E)-2-ethylhex-1-ene-1-sulfonate
CID 23665573
5-ethyltetradec-5-ene
CID 54129215
(E)-3-ethyl-1,1-dimethoxyhept-2-ene
CID 11052356
(E)-3-ethylundec-2-enoic acid
CID 19989078
(Z)-5-ethyl-1-fluoronon-4-ene
CID 167034526
(Z)-4-ethyl-2-methylideneoct-3-en-1-ol
CID 10975891

Frequently Asked Questions

What is the IUPAC name of 3-ethylhept-2-enal?
The IUPAC name of 3-ethylhept-2-enal (CID 3746606) is 3-ethylhept-2-enal.
What is the SMILES notation for 3-ethylhept-2-enal?
The canonical SMILES for 3-ethylhept-2-enal is CCCCC(=CC=O)CC.
What is the InChIKey of 3-ethylhept-2-enal?
The InChIKey is MDOHYUROSNDWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-6-9(4-2)7-8-10/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-ethylhept-2-enal?
3-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 3-ethylhept-2-enal is sourced from PubChem (CID 3746606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).