(E)-3-ethylhept-4-enal

C9H16O — CID 19936108

IUPAC(E)-3-ethylhept-4-enal
SMILESCC/C=C/C(CC)CC=O
InChIInChI=1S/C9H16O/c1-3-5-6-9(4-2)7-8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+
InChIKeyBQIJRWIQQQTFQM-AATRIKPKSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds5

About (E)-3-ethylhept-4-enal

(E)-3-ethylhept-4-enal (PubChem CID 19936108) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (E)-3-ethylhept-4-enal.

Molecular Properties

Compound Name(E)-3-ethylhept-4-enal
PubChem CID19936108
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(E)-3-ethylhept-4-enal
SMILESCC/C=C/C(CC)CC=O
InChIInChI=1S/C9H16O/c1-3-5-6-9(4-2)7-8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+
InChIKeyBQIJRWIQQQTFQM-AATRIKPKSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-ethylhex-3-en-1-ol
CID 543244
5-ethylnon-3-ene
CID 91177059
(2R)-2-[[(E)-3-ethylhept-4-enoyl]amino]-5-oxopentanoic acid
CID 173343908
2-ethylundeca-5,8-dienal
CID 140806984
7-ethyl-5-methylundeca-4,8-dien-3-one
CID 74051199
3-propylhex-4-enal
CID 71411188
N,4-diethylhex-2-en-1-amine
CID 79347453
3,4-diethylhexanal
CID 141064811
(Z)-5-methylhept-3-ene
CID 5364727
6-but-1-enylundecane
CID 91155625
3-sulfanylpentanal
CID 527447
(2S)-2-ethylpentanal
CID 71368973

Frequently Asked Questions

What is the IUPAC name of (E)-3-ethylhept-4-enal?
The IUPAC name of (E)-3-ethylhept-4-enal (CID 19936108) is (E)-3-ethylhept-4-enal.
What is the SMILES notation for (E)-3-ethylhept-4-enal?
The canonical SMILES for (E)-3-ethylhept-4-enal is CC/C=C/C(CC)CC=O.
What is the InChIKey of (E)-3-ethylhept-4-enal?
The InChIKey is BQIJRWIQQQTFQM-AATRIKPKSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-6-9(4-2)7-8-10/h5-6,8-9H,3-4,7H2,1-2H3/b6-5+.
What are the key properties of (E)-3-ethylhept-4-enal?
(E)-3-ethylhept-4-enal has a molecular weight of 140.23 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-ethylhept-4-enal is sourced from PubChem (CID 19936108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).