1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one

C16H18O3 — CID 59017569

IUPAC1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C(=O)C2(O)CCCCC2)cc1
InChIInChI=1S/C16H18O3/c1-2-14(17)12-6-8-13(9-7-12)15(18)16(19)10-4-3-5-11-16/h2,6-9,19H,1,3-5,10-11H2
InChIKeyCDNAHZWZSNANJG-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.93
Rot. Bonds4

About 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one

1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one (PubChem CID 59017569) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one
PubChem CID59017569
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one
SMILESC=CC(=O)c1ccc(C(=O)C2(O)CCCCC2)cc1
InChIInChI=1S/C16H18O3/c1-2-14(17)12-6-8-13(9-7-12)15(18)16(19)10-4-3-5-11-16/h2,6-9,19H,1,3-5,10-11H2
InChIKeyCDNAHZWZSNANJG-UHFFFAOYSA-N
XLogP2.93
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one?
The IUPAC name of 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one (CID 59017569) is 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one is C=CC(=O)c1ccc(C(=O)C2(O)CCCCC2)cc1.
What is the InChIKey of 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one?
The InChIKey is CDNAHZWZSNANJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O3/c1-2-14(17)12-6-8-13(9-7-12)15(18)16(19)10-4-3-5-11-16/h2,6-9,19H,1,3-5,10-11H2.
What are the key properties of 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one?
1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one has a molecular weight of 258.32 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-hydroxycyclohexanecarbonyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 59017569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).