2-benzylidene-3,3-dimethylpentanal

C14H18O — CID 175908498

IUPAC2-benzylidene-3,3-dimethylpentanal
SMILESCCC(C)(C)C(C=O)=Cc1ccccc1
InChIInChI=1S/C14H18O/c1-4-14(2,3)13(11-15)10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyKOCBAUSLNDZRQA-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.71
Rot. Bonds4

About 2-benzylidene-3,3-dimethylpentanal

2-benzylidene-3,3-dimethylpentanal (PubChem CID 175908498) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is 2-benzylidene-3,3-dimethylpentanal.

Molecular Properties

Compound Name2-benzylidene-3,3-dimethylpentanal
PubChem CID175908498
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name2-benzylidene-3,3-dimethylpentanal
SMILESCCC(C)(C)C(C=O)=Cc1ccccc1
InChIInChI=1S/C14H18O/c1-4-14(2,3)13(11-15)10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyKOCBAUSLNDZRQA-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 2-benzylidene-3,3-dimethylpentanal?
The IUPAC name of 2-benzylidene-3,3-dimethylpentanal (CID 175908498) is 2-benzylidene-3,3-dimethylpentanal.
What is the SMILES notation for 2-benzylidene-3,3-dimethylpentanal?
The canonical SMILES for 2-benzylidene-3,3-dimethylpentanal is CCC(C)(C)C(C=O)=Cc1ccccc1.
What is the InChIKey of 2-benzylidene-3,3-dimethylpentanal?
The InChIKey is KOCBAUSLNDZRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O/c1-4-14(2,3)13(11-15)10-12-8-6-5-7-9-12/h5-11H,4H2,1-3H3.
What are the key properties of 2-benzylidene-3,3-dimethylpentanal?
2-benzylidene-3,3-dimethylpentanal has a molecular weight of 202.30 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylidene-3,3-dimethylpentanal is sourced from PubChem (CID 175908498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).