(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal

C10H12O — CID 87989743

IUPAC(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
SMILESCC1(/C=C/C=O)C=CC=CC1
InChIInChI=1S/C10H12O/c1-10(8-5-9-11)6-3-2-4-7-10/h2-6,8-9H,7H2,1H3/b8-5+
InChIKeyGKMLIUDOIYSNBO-VMPITWQZSA-N
MW148.20 g/mol
LogP2.26
Rot. Bonds2

About (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal

(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal (PubChem CID 87989743) has the molecular formula C10H12O and a molecular weight of 148.20 g/mol. Its IUPAC name is (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal.

Molecular Properties

Compound Name(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
PubChem CID87989743
Molecular FormulaC10H12O
Molecular Weight148.20 g/mol
Exact Mass148.09
IUPAC Name(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal
SMILESCC1(/C=C/C=O)C=CC=CC1
InChIInChI=1S/C10H12O/c1-10(8-5-9-11)6-3-2-4-7-10/h2-6,8-9H,7H2,1H3/b8-5+
InChIKeyGKMLIUDOIYSNBO-VMPITWQZSA-N
XLogP2.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 52.26
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)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
The IUPAC name of (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal (CID 87989743) is (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal.
What is the SMILES notation for (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
The canonical SMILES for (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal is CC1(/C=C/C=O)C=CC=CC1.
What is the InChIKey of (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
The InChIKey is GKMLIUDOIYSNBO-VMPITWQZSA-N. The full InChI is InChI=1S/C10H12O/c1-10(8-5-9-11)6-3-2-4-7-10/h2-6,8-9H,7H2,1H3/b8-5+.
What are the key properties of (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal?
(E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal has a molecular weight of 148.20 g/mol, XLogP of 2.26, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methylcyclohexa-2,4-dien-1-yl)prop-2-enal is sourced from PubChem (CID 87989743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).