[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate

C15H26O2 — CID 10444235

IUPAC[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate
SMILESCCCCCC[C@@]12CCCC[C@]1(OC(C)=O)C2
InChIInChI=1S/C15H26O2/c1-3-4-5-6-9-14-10-7-8-11-15(14,12-14)17-13(2)16/h3-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyHCNLNUSBVKPKJS-GJZGRUSLSA-N
MW238.37 g/mol
LogP4.22
Rot. Bonds6

About [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate

[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate (PubChem CID 10444235) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate.

Molecular Properties

Compound Name[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate
PubChem CID10444235
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate
SMILESCCCCCC[C@@]12CCCC[C@]1(OC(C)=O)C2
InChIInChI=1S/C15H26O2/c1-3-4-5-6-9-14-10-7-8-11-15(14,12-14)17-13(2)16/h3-12H2,1-2H3/t14-,15-/m0/s1
InChIKeyHCNLNUSBVKPKJS-GJZGRUSLSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1-dioctylcyclopentane
CID 54295272
1,1-dihexadecylcyclopentane
CID 141255150
1,1-di(nonyl)cyclopentane
CID 154318487
2-(1-tetradecylcyclohexyl)acetic acid
CID 172766747
methyl 8-(1-heptylcyclohexyl)octanoate
CID 118260042
1,1-dipentylcyclononane
CID 169026027
(1-heptylcyclooctyl)methyl prop-2-enoate
CID 141276074
(1-hexylcyclohexyl)methanol
CID 66024993
1-hexyl-1-(methoxymethyl)cyclopentane
CID 143807105
(2-decyl-7-oxooxepan-2-yl) acetate
CID 70471794
(2-heptadecylimidazolidin-2-yl) acetate
CID 158895933
[(1S,6S)-6-methyl-1-bicyclo[4.1.0]heptanyl] acetate
CID 10442084

Frequently Asked Questions

What is the IUPAC name of [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate?
The IUPAC name of [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate (CID 10444235) is [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate.
What is the SMILES notation for [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate?
The canonical SMILES for [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate is CCCCCC[C@@]12CCCC[C@]1(OC(C)=O)C2.
What is the InChIKey of [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate?
The InChIKey is HCNLNUSBVKPKJS-GJZGRUSLSA-N. The full InChI is InChI=1S/C15H26O2/c1-3-4-5-6-9-14-10-7-8-11-15(14,12-14)17-13(2)16/h3-12H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate?
[(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate has a molecular weight of 238.37 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6S)-6-hexyl-1-bicyclo[4.1.0]heptanyl] acetate is sourced from PubChem (CID 10444235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).