phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate

C17H22O2 — CID 20622009

IUPACphenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate
SMILESC/C=C/C1CC(C)CC1(C)C(=O)Oc1ccccc1
InChIInChI=1S/C17H22O2/c1-4-8-14-11-13(2)12-17(14,3)16(18)19-15-9-6-5-7-10-15/h4-10,13-14H,11-12H2,1-3H3/b8-4+
InChIKeyVQTUAMBGLWTJPH-XBXARRHUSA-N
MW258.36 g/mol
LogP4.22
Rot. Bonds3

About phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate

phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate (PubChem CID 20622009) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namephenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate
PubChem CID20622009
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namephenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate
SMILESC/C=C/C1CC(C)CC1(C)C(=O)Oc1ccccc1
InChIInChI=1S/C17H22O2/c1-4-8-14-11-13(2)12-17(14,3)16(18)19-15-9-6-5-7-10-15/h4-10,13-14H,11-12H2,1-3H3/b8-4+
InChIKeyVQTUAMBGLWTJPH-XBXARRHUSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 68913531
phenyl (E)-3-[(3aS,6aR)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-5-yl]prop-2-enoate
CID 52916604
phenyl 3-(1-adamantyl)-2-methylprop-2-enoate
CID 175100118
phenyl 2,2,3,3-tetramethylcyclopropane-1-carboxylate
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CID 23026466
diphenyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 142748203
3,5,7-tris(phenoxycarbonyl)adamantane-1-carboxylic acid
CID 23026439
phenyl 4-methyltetracyclo[6.2.1.11,8.02,7]dodec-9-ene-4-carboxylate
CID 70007912
phenyl N-[1-(hydroxymethyl)-4-methylcyclohexyl]carbamate
CID 62526000
diphenyl carbonate;ethane;molecular iodine
CID 159087497
phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
bromobenzene;formic acid;1,1,2-trimethylcyclopropane
CID 144977863

Frequently Asked Questions

What is the IUPAC name of phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate?
The IUPAC name of phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate (CID 20622009) is phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate.
What is the SMILES notation for phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate?
The canonical SMILES for phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate is C/C=C/C1CC(C)CC1(C)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate?
The InChIKey is VQTUAMBGLWTJPH-XBXARRHUSA-N. The full InChI is InChI=1S/C17H22O2/c1-4-8-14-11-13(2)12-17(14,3)16(18)19-15-9-6-5-7-10-15/h4-10,13-14H,11-12H2,1-3H3/b8-4+.
What are the key properties of phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate?
phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate has a molecular weight of 258.36 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1,4-dimethyl-2-[(E)-prop-1-enyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 20622009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).