(2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal

C14H18O — CID 115022693

IUPAC(2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal
SMILESCc1cccc(/C=C(\C=O)C(C)(C)C)c1
InChIInChI=1S/C14H18O/c1-11-6-5-7-12(8-11)9-13(10-15)14(2,3)4/h5-10H,1-4H3/b13-9+
InChIKeyIFRUKKUDLQQRNP-UKTHLTGXSA-N
MW202.30 g/mol
LogP3.62
Rot. Bonds2

About (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal

(2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal (PubChem CID 115022693) has the molecular formula C14H18O and a molecular weight of 202.30 g/mol. Its IUPAC name is (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal.

Molecular Properties

Compound Name(2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal
PubChem CID115022693
Molecular FormulaC14H18O
Molecular Weight202.30 g/mol
Exact Mass202.14
IUPAC Name(2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal
SMILESCc1cccc(/C=C(\C=O)C(C)(C)C)c1
InChIInChI=1S/C14H18O/c1-11-6-5-7-12(8-11)9-13(10-15)14(2,3)4/h5-10H,1-4H3/b13-9+
InChIKeyIFRUKKUDLQQRNP-UKTHLTGXSA-N
XLogP3.62
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.62
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 (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal?
The IUPAC name of (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal (CID 115022693) is (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal.
What is the SMILES notation for (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal?
The canonical SMILES for (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal is Cc1cccc(/C=C(\C=O)C(C)(C)C)c1.
What is the InChIKey of (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal?
The InChIKey is IFRUKKUDLQQRNP-UKTHLTGXSA-N. The full InChI is InChI=1S/C14H18O/c1-11-6-5-7-12(8-11)9-13(10-15)14(2,3)4/h5-10H,1-4H3/b13-9+.
What are the key properties of (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal?
(2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal has a molecular weight of 202.30 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3,3-dimethyl-2-[(3-methylphenyl)methylidene]butanal is sourced from PubChem (CID 115022693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).