2-(4-methylpent-3-enyl)butanedial

C10H16O2 — CID 91311669

IUPAC2-(4-methylpent-3-enyl)butanedial
SMILESCC(C)=CCCC(C=O)CC=O
InChIInChI=1S/C10H16O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyDUTVCJVAGXOSSA-UHFFFAOYSA-N
MW168.24 g/mol
LogP2.14
Rot. Bonds6

About 2-(4-methylpent-3-enyl)butanedial

2-(4-methylpent-3-enyl)butanedial (PubChem CID 91311669) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 2-(4-methylpent-3-enyl)butanedial.

Molecular Properties

Compound Name2-(4-methylpent-3-enyl)butanedial
PubChem CID91311669
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name2-(4-methylpent-3-enyl)butanedial
SMILESCC(C)=CCCC(C=O)CC=O
InChIInChI=1S/C10H16O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4,7-8,10H,3,5-6H2,1-2H3
InChIKeyDUTVCJVAGXOSSA-UHFFFAOYSA-N
XLogP2.14
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Citronellal
CID 7794
6-Octenal, 3,7-dimethyl-, (3R)-
CID 75427
(+-)-2,6-Dimethyl-5-heptenal
CID 61016
alpha-Campholenal
CID 1252759
3-Cyclohexene-1-carboxaldehyde, 4-(4-methyl-3-penten-1-yl)-
CID 93199
alpha-Cyclocitral
CID 94143
1-p-Menthen-9-al
CID 520440
(S)-(-)-Citronellal
CID 443157
3-Cyclopentene-1-acetaldehyde, 2,2,3-trimethyl-
CID 98497
Vertonal
CID 101150
2,4-Dimethyl-3-cyclohexene carboxaldehyde
CID 93375
2,6,10-Trimethyl-9-undecenal
CID 98403

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-3-enyl)butanedial?
The IUPAC name of 2-(4-methylpent-3-enyl)butanedial (CID 91311669) is 2-(4-methylpent-3-enyl)butanedial.
What is the SMILES notation for 2-(4-methylpent-3-enyl)butanedial?
The canonical SMILES for 2-(4-methylpent-3-enyl)butanedial is CC(C)=CCCC(C=O)CC=O.
What is the InChIKey of 2-(4-methylpent-3-enyl)butanedial?
The InChIKey is DUTVCJVAGXOSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4,7-8,10H,3,5-6H2,1-2H3.
What are the key properties of 2-(4-methylpent-3-enyl)butanedial?
2-(4-methylpent-3-enyl)butanedial has a molecular weight of 168.24 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-enyl)butanedial is sourced from PubChem (CID 91311669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).