[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate

C16H28O2 — CID 91213565

IUPAC[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate
SMILESCCC=CCC(=O)O[C@H](C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O2/c1-5-6-7-10-15(17)18-13(2)14-9-8-11-16(3,4)12-14/h6-7,13-14H,5,8-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyUKYNQTSQFCEAAP-KWCCSABGSA-N
MW252.40 g/mol
LogP4.49
Rot. Bonds5

About [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate

[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate (PubChem CID 91213565) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate.

Molecular Properties

Compound Name[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate
PubChem CID91213565
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate
SMILESCCC=CCC(=O)O[C@H](C)C1CCCC(C)(C)C1
InChIInChI=1S/C16H28O2/c1-5-6-7-10-15(17)18-13(2)14-9-8-11-16(3,4)12-14/h6-7,13-14H,5,8-12H2,1-4H3/t13-,14?/m1/s1
InChIKeyUKYNQTSQFCEAAP-KWCCSABGSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 54.49
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)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate?
The IUPAC name of [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate (CID 91213565) is [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate.
What is the SMILES notation for [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate?
The canonical SMILES for [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate is CCC=CCC(=O)O[C@H](C)C1CCCC(C)(C)C1.
What is the InChIKey of [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate?
The InChIKey is UKYNQTSQFCEAAP-KWCCSABGSA-N. The full InChI is InChI=1S/C16H28O2/c1-5-6-7-10-15(17)18-13(2)14-9-8-11-16(3,4)12-14/h6-7,13-14H,5,8-12H2,1-4H3/t13-,14?/m1/s1.
What are the key properties of [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate?
[(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate has a molecular weight of 252.40 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(3,3-dimethylcyclohexyl)ethyl] hex-3-enoate is sourced from PubChem (CID 91213565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).