(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal

C13H16O — CID 6436105

IUPAC(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal
SMILESC/C(C=O)=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-10H,1-3H3/b11-8+
InChIKeyYCAMGBSPHGCQDC-DHZHZOJOSA-N
MW188.27 g/mol
LogP3.41
Rot. Bonds3

About (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal

(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal (PubChem CID 6436105) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal.

Molecular Properties

Compound Name(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal
PubChem CID6436105
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal
SMILESC/C(C=O)=C\c1ccc(C(C)C)cc1
InChIInChI=1S/C13H16O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-10H,1-3H3/b11-8+
InChIKeyYCAMGBSPHGCQDC-DHZHZOJOSA-N
XLogP3.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.41
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 (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal?
The IUPAC name of (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal (CID 6436105) is (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal.
What is the SMILES notation for (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal?
The canonical SMILES for (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal is C/C(C=O)=C\c1ccc(C(C)C)cc1.
What is the InChIKey of (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal?
The InChIKey is YCAMGBSPHGCQDC-DHZHZOJOSA-N. The full InChI is InChI=1S/C13H16O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-10H,1-3H3/b11-8+.
What are the key properties of (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal?
(E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal has a molecular weight of 188.27 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(4-propan-2-ylphenyl)prop-2-enal is sourced from PubChem (CID 6436105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).