1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone

C15H24O2 — CID 23258359

IUPAC1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone
SMILESC=C(C)/C=C/C1C(C)(C)C[C@@H](C(C)=O)[C@@]1(C)O
InChIInChI=1S/C15H24O2/c1-10(2)7-8-13-14(4,5)9-12(11(3)16)15(13,6)17/h7-8,12-13,17H,1,9H2,2-6H3/b8-7+/t12-,13?,15+/m0/s1
InChIKeyZXWQZBFXJGPNCY-FDUFALBYSA-N
MW236.35 g/mol
LogP3.12
Rot. Bonds3

About 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone

1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone (PubChem CID 23258359) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone
PubChem CID23258359
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone
SMILESC=C(C)/C=C/C1C(C)(C)C[C@@H](C(C)=O)[C@@]1(C)O
InChIInChI=1S/C15H24O2/c1-10(2)7-8-13-14(4,5)9-12(11(3)16)15(13,6)17/h7-8,12-13,17H,1,9H2,2-6H3/b8-7+/t12-,13?,15+/m0/s1
InChIKeyZXWQZBFXJGPNCY-FDUFALBYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone?
The IUPAC name of 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone (CID 23258359) is 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone.
What is the SMILES notation for 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone?
The canonical SMILES for 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone is C=C(C)/C=C/C1C(C)(C)C[C@@H](C(C)=O)[C@@]1(C)O.
What is the InChIKey of 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone?
The InChIKey is ZXWQZBFXJGPNCY-FDUFALBYSA-N. The full InChI is InChI=1S/C15H24O2/c1-10(2)7-8-13-14(4,5)9-12(11(3)16)15(13,6)17/h7-8,12-13,17H,1,9H2,2-6H3/b8-7+/t12-,13?,15+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone?
1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone has a molecular weight of 236.35 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-hydroxy-2,4,4-trimethyl-3-[(1E)-3-methylbuta-1,3-dienyl]cyclopentyl]ethanone is sourced from PubChem (CID 23258359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).