[(1R)-3-butylcyclohex-2-en-1-yl] butanoate

C14H24O2 — CID 102050612

IUPAC[(1R)-3-butylcyclohex-2-en-1-yl] butanoate
SMILESCCCCC1=C[C@H](OC(=O)CCC)CCC1
InChIInChI=1S/C14H24O2/c1-3-5-8-12-9-6-10-13(11-12)16-14(15)7-4-2/h11,13H,3-10H2,1-2H3/t13-/m1/s1
InChIKeyQCTNTEHLCVJVHE-CYBMUJFWSA-N
MW224.34 g/mol
LogP4.00
Rot. Bonds6

About [(1R)-3-butylcyclohex-2-en-1-yl] butanoate

[(1R)-3-butylcyclohex-2-en-1-yl] butanoate (PubChem CID 102050612) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is [(1R)-3-butylcyclohex-2-en-1-yl] butanoate.

Molecular Properties

Compound Name[(1R)-3-butylcyclohex-2-en-1-yl] butanoate
PubChem CID102050612
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name[(1R)-3-butylcyclohex-2-en-1-yl] butanoate
SMILESCCCCC1=C[C@H](OC(=O)CCC)CCC1
InChIInChI=1S/C14H24O2/c1-3-5-8-12-9-6-10-13(11-12)16-14(15)7-4-2/h11,13H,3-10H2,1-2H3/t13-/m1/s1
InChIKeyQCTNTEHLCVJVHE-CYBMUJFWSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(1R)-3-butylcyclohex-2-en-1-yl] butanoate?
The IUPAC name of [(1R)-3-butylcyclohex-2-en-1-yl] butanoate (CID 102050612) is [(1R)-3-butylcyclohex-2-en-1-yl] butanoate.
What is the SMILES notation for [(1R)-3-butylcyclohex-2-en-1-yl] butanoate?
The canonical SMILES for [(1R)-3-butylcyclohex-2-en-1-yl] butanoate is CCCCC1=C[C@H](OC(=O)CCC)CCC1.
What is the InChIKey of [(1R)-3-butylcyclohex-2-en-1-yl] butanoate?
The InChIKey is QCTNTEHLCVJVHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-5-8-12-9-6-10-13(11-12)16-14(15)7-4-2/h11,13H,3-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(1R)-3-butylcyclohex-2-en-1-yl] butanoate?
[(1R)-3-butylcyclohex-2-en-1-yl] butanoate has a molecular weight of 224.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-butylcyclohex-2-en-1-yl] butanoate is sourced from PubChem (CID 102050612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).