(3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene

C13H24 — CID 168881201

IUPAC(3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene
SMILESCCCC[C@H](C)[C@@]1(CC)C=CCC1
InChIInChI=1S/C13H24/c1-4-6-9-12(3)13(5-2)10-7-8-11-13/h7,10,12H,4-6,8-9,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyCIEKAOVVZRJEBS-STQMWFEESA-N
MW180.33 g/mol
LogP4.56
Rot. Bonds5

About (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene

(3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene (PubChem CID 168881201) has the molecular formula C13H24 and a molecular weight of 180.33 g/mol. Its IUPAC name is (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene.

Molecular Properties

Compound Name(3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene
PubChem CID168881201
Molecular FormulaC13H24
Molecular Weight180.33 g/mol
Exact Mass180.19
IUPAC Name(3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene
SMILESCCCC[C@H](C)[C@@]1(CC)C=CCC1
InChIInChI=1S/C13H24/c1-4-6-9-12(3)13(5-2)10-7-8-11-13/h7,10,12H,4-6,8-9,11H2,1-3H3/t12-,13-/m0/s1
InChIKeyCIEKAOVVZRJEBS-STQMWFEESA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.33
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene?
The IUPAC name of (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene (CID 168881201) is (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene.
What is the SMILES notation for (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene?
The canonical SMILES for (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene is CCCC[C@H](C)[C@@]1(CC)C=CCC1.
What is the InChIKey of (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene?
The InChIKey is CIEKAOVVZRJEBS-STQMWFEESA-N. The full InChI is InChI=1S/C13H24/c1-4-6-9-12(3)13(5-2)10-7-8-11-13/h7,10,12H,4-6,8-9,11H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene?
(3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene has a molecular weight of 180.33 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-3-[(2S)-hexan-2-yl]cyclopentene is sourced from PubChem (CID 168881201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).