3-propylhex-4-enal

C9H16O — CID 71411188

IUPAC3-propylhex-4-enal
SMILESCC=CC(CC=O)CCC
InChIInChI=1S/C9H16O/c1-3-5-9(6-4-2)7-8-10/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyXCNYPKJCHZSRFQ-UHFFFAOYSA-N
MW140.23 g/mol
LogP2.57
Rot. Bonds5

About 3-propylhex-4-enal

3-propylhex-4-enal (PubChem CID 71411188) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is 3-propylhex-4-enal.

Molecular Properties

Compound Name3-propylhex-4-enal
PubChem CID71411188
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name3-propylhex-4-enal
SMILESCC=CC(CC=O)CCC
InChIInChI=1S/C9H16O/c1-3-5-9(6-4-2)7-8-10/h3,5,8-9H,4,6-7H2,1-2H3
InChIKeyXCNYPKJCHZSRFQ-UHFFFAOYSA-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

4-ethylhept-2-ene
CID 54449444
4-(iodomethyl)hept-2-ene
CID 174856864
3-ethylhexanal
CID 15829179
(2S)-2-ethylpentanal
CID 71368973
2-propylpentanedial
CID 86120951
propane;(E)-5-[(Z)-prop-1-enyl]non-2-ene
CID 143978428
8,8-dimethyl-4-propylnon-2-ene
CID 123470479
2-hexadecylbutanedial
CID 23443177
2-dodecylbutanedial
CID 19787656
6-[(E)-prop-1-enyl]undecane
CID 134941128
(Z)-4-methylhept-2-ene
CID 5352649
2-(2-chloroethyl)pentanal
CID 175205251

Frequently Asked Questions

What is the IUPAC name of 3-propylhex-4-enal?
The IUPAC name of 3-propylhex-4-enal (CID 71411188) is 3-propylhex-4-enal.
What is the SMILES notation for 3-propylhex-4-enal?
The canonical SMILES for 3-propylhex-4-enal is CC=CC(CC=O)CCC.
What is the InChIKey of 3-propylhex-4-enal?
The InChIKey is XCNYPKJCHZSRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O/c1-3-5-9(6-4-2)7-8-10/h3,5,8-9H,4,6-7H2,1-2H3.
What are the key properties of 3-propylhex-4-enal?
3-propylhex-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 3-propylhex-4-enal is sourced from PubChem (CID 71411188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).