1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde

C13H12O — CID 131187593

IUPAC1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde
SMILESO=CC1(CC#Cc2ccccc2)CC1
InChIInChI=1S/C13H12O/c14-11-13(9-10-13)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11H,8-10H2
InChIKeyKYWKTNLXOZOZHN-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.41
Rot. Bonds2

About 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde

1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde (PubChem CID 131187593) has the molecular formula C13H12O and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde.

Molecular Properties

Compound Name1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde
PubChem CID131187593
Molecular FormulaC13H12O
Molecular Weight184.24 g/mol
Exact Mass184.09
IUPAC Name1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde
SMILESO=CC1(CC#Cc2ccccc2)CC1
InChIInChI=1S/C13H12O/c14-11-13(9-10-13)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11H,8-10H2
InChIKeyKYWKTNLXOZOZHN-UHFFFAOYSA-N
XLogP2.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde?
The IUPAC name of 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde (CID 131187593) is 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde.
What is the SMILES notation for 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde?
The canonical SMILES for 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde is O=CC1(CC#Cc2ccccc2)CC1.
What is the InChIKey of 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde?
The InChIKey is KYWKTNLXOZOZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O/c14-11-13(9-10-13)8-4-7-12-5-2-1-3-6-12/h1-3,5-6,11H,8-10H2.
What are the key properties of 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde?
1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde has a molecular weight of 184.24 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylprop-2-ynyl)cyclopropane-1-carbaldehyde is sourced from PubChem (CID 131187593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).