[(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate

C17H27ClO2 — CID 57224642

IUPAC[(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate
SMILESCC1=CC[C@H](C=CC(C)(C)[C@H](C)OC(=O)CCl)C1(C)C
InChIInChI=1S/C17H27ClO2/c1-12-7-8-14(17(12,5)6)9-10-16(3,4)13(2)20-15(19)11-18/h7,9-10,13-14H,8,11H2,1-6H3/t13-,14+/m0/s1
InChIKeyPIGWTZUNPYCTBE-UONOGXRCSA-N
MW298.85 g/mol
LogP4.73
Rot. Bonds5

About [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate

[(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate (PubChem CID 57224642) has the molecular formula C17H27ClO2 and a molecular weight of 298.85 g/mol. Its IUPAC name is [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate.

Molecular Properties

Compound Name[(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate
PubChem CID57224642
Molecular FormulaC17H27ClO2
Molecular Weight298.85 g/mol
Exact Mass298.17
IUPAC Name[(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate
SMILESCC1=CC[C@H](C=CC(C)(C)[C@H](C)OC(=O)CCl)C1(C)C
InChIInChI=1S/C17H27ClO2/c1-12-7-8-14(17(12,5)6)9-10-16(3,4)13(2)20-15(19)11-18/h7,9-10,13-14H,8,11H2,1-6H3/t13-,14+/m0/s1
InChIKeyPIGWTZUNPYCTBE-UONOGXRCSA-N
XLogP4.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.85
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate with MolForge

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Launch Full Analysis

Related Compounds

(2S)-3,3-dimethyl-5-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-ol
CID 57067427
[(E,3S)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate
CID 7057536
[(3R)-4,4-dimethyl-6-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]hex-5-en-3-yl] benzoate
CID 163178583
[(E)-3,3-dimethyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-yl] 2-[2,4-di(propan-2-yl)benzoyl]benzoate
CID 12978132
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-3-en-1-ol
CID 54569326
(E,2S,3R)-3-methyl-5-[(1S)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-ol
CID 70099889
(2R,3S)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol
CID 57112552
sodium 3-hydroxy-3-methyl-6-(2,2,3-trimethylcyclopent-3-en-1-yl)hex-5-enoate
CID 74083694
(E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)-1-trimethylsilylpent-4-en-2-ol
CID 175737521
(4R)-4-hydroxy-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pentan-2-one
CID 7057526
ethyl (Z,4R)-2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-2-enoate
CID 171651995
(NE)-N-[2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-enylidene]hydroxylamine
CID 21467054

Frequently Asked Questions

What is the IUPAC name of [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate?
The IUPAC name of [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate (CID 57224642) is [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate.
What is the SMILES notation for [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate?
The canonical SMILES for [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate is CC1=CC[C@H](C=CC(C)(C)[C@H](C)OC(=O)CCl)C1(C)C.
What is the InChIKey of [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate?
The InChIKey is PIGWTZUNPYCTBE-UONOGXRCSA-N. The full InChI is InChI=1S/C17H27ClO2/c1-12-7-8-14(17(12,5)6)9-10-16(3,4)13(2)20-15(19)11-18/h7,9-10,13-14H,8,11H2,1-6H3/t13-,14+/m0/s1.
What are the key properties of [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate?
[(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate has a molecular weight of 298.85 g/mol, XLogP of 4.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3,3-dimethyl-5-[(1R)-2,2,3-trimethylcyclopent-3-en-1-yl]pent-4-en-2-yl] 2-chloroacetate is sourced from PubChem (CID 57224642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).