1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate

C17H21O2- — CID 4660169

IUPAC1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate
SMILESCC1(C(=O)[O-])CCC(C=Cc2ccccc2)C1(C)C
InChIInChI=1S/C17H22O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,18,19)/p-1
InChIKeyJHNAXAWXCMJBGR-UHFFFAOYSA-M
MW257.35 g/mol
LogP2.89
Rot. Bonds3

About 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate

1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate (PubChem CID 4660169) has the molecular formula C17H21O2- and a molecular weight of 257.35 g/mol. Its IUPAC name is 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Name1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate
PubChem CID4660169
Molecular FormulaC17H21O2-
Molecular Weight257.35 g/mol
Exact Mass257.15
IUPAC Name1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate
SMILESCC1(C(=O)[O-])CCC(C=Cc2ccccc2)C1(C)C
InChIInChI=1S/C17H22O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,18,19)/p-1
InChIKeyJHNAXAWXCMJBGR-UHFFFAOYSA-M
XLogP2.89
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

trans-(1S,3S)-1,2,2-trimethyl-3-[(Z)-2-phenylethenyl]cyclopentane-1-carboxylate
CID 7324820
cis-(1S,3R)-1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylic acid
CID 7054115
trans-(1R,3R)-1,2,2-trimethyl-3-[(1E,3E)-4-phenylbuta-1,3-dienyl]cyclopentane-1-carbaldehyde
CID 101452751
cis-(1S,3S)-1,2,2-trimethyl-3-(2-phenylethyl)cyclopentane-1-carboxylate
CID 7054124
trans-(1R,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7054138
cis-(1S,3S)-3-[(1S,2R)-1,2-dihydroxy-2-phenylethyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 7054142
trans-(1S,3R)-3-(benzylcarbamoyl)-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6561280
3-phenylprop-2-enoic acid;1,7,7-trimethylbicyclo[2.2.1]heptan-2-ol
CID 67727092
barium(2+);1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 158507106
calcium 1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 140570335
[(E)-2-[(1R,2R)-2-methyl-2-propylcyclopropyl]ethenyl]benzene
CID 10821924
trans-(1R,3S)-3-[(2-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6936048

Frequently Asked Questions

What is the IUPAC name of 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate?
The IUPAC name of 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate (CID 4660169) is 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate?
The canonical SMILES for 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate is CC1(C(=O)[O-])CCC(C=Cc2ccccc2)C1(C)C.
What is the InChIKey of 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate?
The InChIKey is JHNAXAWXCMJBGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22O2/c1-16(2)14(11-12-17(16,3)15(18)19)10-9-13-7-5-4-6-8-13/h4-10,14H,11-12H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate?
1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate has a molecular weight of 257.35 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2-trimethyl-3-(2-phenylethenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 4660169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).