4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol

C19H20O — CID 67610479

IUPAC4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol
SMILESC=CCC1(C#CC(C)O)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C19H20O/c1-3-12-19(13-9-16(2)20)14-10-18(11-15-19)17-7-5-4-6-8-17/h3-8,10-11,14-16,18,20H,1,12H2,2H3
InChIKeyZDCGDCPCFWMHNS-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.84
Rot. Bonds3

About 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol

4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol (PubChem CID 67610479) has the molecular formula C19H20O and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol.

Molecular Properties

Compound Name4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol
PubChem CID67610479
Molecular FormulaC19H20O
Molecular Weight264.37 g/mol
Exact Mass264.15
IUPAC Name4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol
SMILESC=CCC1(C#CC(C)O)C=CC(c2ccccc2)C=C1
InChIInChI=1S/C19H20O/c1-3-12-19(13-9-16(2)20)14-10-18(11-15-19)17-7-5-4-6-8-17/h3-8,10-11,14-16,18,20H,1,12H2,2H3
InChIKeyZDCGDCPCFWMHNS-UHFFFAOYSA-N
XLogP3.84
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-isothiocyanato-6-phenyl-3-prop-2-enylcyclohexa-1,4-diene
CID 88597610
3-chloro-3-ethenyl-6-phenylcyclohexa-1,4-diene
CID 70019040
3,3-dimethyl-6-phenylcyclohexa-1,4-diene
CID 22450605
3-(difluoromethyl)-3-ethyl-6-phenylcyclohexa-1,4-diene
CID 23205704
3,3-diiodo-6-phenylcyclohexa-1,4-diene
CID 18000337
3,3-dibromo-6-phenylcyclohexa-1,4-diene
CID 67389672
(6S)-3-[(1S)-1-(1-fluoro-4-phenylcyclohexa-2,5-dien-1-yl)ethyl]-6-prop-2-enyl-6-thiophen-2-yl-1,3-oxazinan-2-one
CID 90339684
(4-phenylcyclohexa-2,5-dien-1-yl)benzene
CID 5248482
1-amino-4-phenylcyclohexa-2,5-dien-1-ol;ethoxyethane
CID 71245903
3-ethyl-3-methoxy-6-phenylcyclohexa-1,4-diene
CID 173009151
(1R,3R)-3-methyl-1-[(2R,3R)-3-phenyloxiran-2-yl]pent-4-en-1-ol
CID 46863006
3-(3,3-difluoroprop-2-enyl)-3-heptyl-6-phenylcyclohexa-1,4-diene
CID 70397011

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol?
The IUPAC name of 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol (CID 67610479) is 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol.
What is the SMILES notation for 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol?
The canonical SMILES for 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol is C=CCC1(C#CC(C)O)C=CC(c2ccccc2)C=C1.
What is the InChIKey of 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol?
The InChIKey is ZDCGDCPCFWMHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O/c1-3-12-19(13-9-16(2)20)14-10-18(11-15-19)17-7-5-4-6-8-17/h3-8,10-11,14-16,18,20H,1,12H2,2H3.
What are the key properties of 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol?
4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol has a molecular weight of 264.37 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-1-prop-2-enylcyclohexa-2,5-dien-1-yl)but-3-yn-2-ol is sourced from PubChem (CID 67610479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).