1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone

C19H26O — CID 54270900

IUPAC1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C)C(C)=C(C)[C@H]1c1c(C)ccc(C)c1C
InChIInChI=1S/C19H26O/c1-10-8-9-11(2)17(12(10)3)19-15(6)13(4)14(5)18(19)16(7)20/h8-9,14,18-19H,1-7H3/t14-,18-,19-/m0/s1
InChIKeyRKAWBQNTUSZSMO-JVPBZIDWSA-N
MW270.42 g/mol
LogP4.89
Rot. Bonds2

About 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone

1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone (PubChem CID 54270900) has the molecular formula C19H26O and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone
PubChem CID54270900
Molecular FormulaC19H26O
Molecular Weight270.42 g/mol
Exact Mass270.20
IUPAC Name1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone
SMILESCC(=O)[C@@H]1[C@@H](C)C(C)=C(C)[C@H]1c1c(C)ccc(C)c1C
InChIInChI=1S/C19H26O/c1-10-8-9-11(2)17(12(10)3)19-15(6)13(4)14(5)18(19)16(7)20/h8-9,14,18-19H,1-7H3/t14-,18-,19-/m0/s1
InChIKeyRKAWBQNTUSZSMO-JVPBZIDWSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone?
The IUPAC name of 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone (CID 54270900) is 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone?
The canonical SMILES for 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone is CC(=O)[C@@H]1[C@@H](C)C(C)=C(C)[C@H]1c1c(C)ccc(C)c1C.
What is the InChIKey of 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone?
The InChIKey is RKAWBQNTUSZSMO-JVPBZIDWSA-N. The full InChI is InChI=1S/C19H26O/c1-10-8-9-11(2)17(12(10)3)19-15(6)13(4)14(5)18(19)16(7)20/h8-9,14,18-19H,1-7H3/t14-,18-,19-/m0/s1.
What are the key properties of 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone?
1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone has a molecular weight of 270.42 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,5S)-2,3,4-trimethyl-5-(2,3,6-trimethylphenyl)cyclopent-3-en-1-yl]ethanone is sourced from PubChem (CID 54270900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).