(2E)-2-(4-methylpent-3-enylidene)butanedial

C10H14O2 — CID 6442439

IUPAC(2E)-2-(4-methylpent-3-enylidene)butanedial
SMILESCC(C)=CC/C=C(/C=O)CC=O
InChIInChI=1S/C10H14O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4-5,7-8H,3,6H2,1-2H3/b10-5+
InChIKeyWFMDNHSSEXHQAN-BJMVGYQFSA-N
MW166.22 g/mol
LogP2.06
Rot. Bonds5

About (2E)-2-(4-methylpent-3-enylidene)butanedial

(2E)-2-(4-methylpent-3-enylidene)butanedial (PubChem CID 6442439) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is (2E)-2-(4-methylpent-3-enylidene)butanedial.

Molecular Properties

Compound Name(2E)-2-(4-methylpent-3-enylidene)butanedial
PubChem CID6442439
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name(2E)-2-(4-methylpent-3-enylidene)butanedial
SMILESCC(C)=CC/C=C(/C=O)CC=O
InChIInChI=1S/C10H14O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4-5,7-8H,3,6H2,1-2H3/b10-5+
InChIKeyWFMDNHSSEXHQAN-BJMVGYQFSA-N
XLogP2.06
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.06
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(4-methylpent-3-enylidene)butanedial?
The IUPAC name of (2E)-2-(4-methylpent-3-enylidene)butanedial (CID 6442439) is (2E)-2-(4-methylpent-3-enylidene)butanedial.
What is the SMILES notation for (2E)-2-(4-methylpent-3-enylidene)butanedial?
The canonical SMILES for (2E)-2-(4-methylpent-3-enylidene)butanedial is CC(C)=CC/C=C(/C=O)CC=O.
What is the InChIKey of (2E)-2-(4-methylpent-3-enylidene)butanedial?
The InChIKey is WFMDNHSSEXHQAN-BJMVGYQFSA-N. The full InChI is InChI=1S/C10H14O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4-5,7-8H,3,6H2,1-2H3/b10-5+.
What are the key properties of (2E)-2-(4-methylpent-3-enylidene)butanedial?
(2E)-2-(4-methylpent-3-enylidene)butanedial has a molecular weight of 166.22 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(4-methylpent-3-enylidene)butanedial is sourced from PubChem (CID 6442439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).