cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate

C15H28O2 — CID 15118792

IUPACcis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C(=O)OC
InChIInChI=1S/C15H28O2/c1-3-4-5-6-7-8-10-13-11-9-12-14(13)15(16)17-2/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyYNGCJXWKBGWYSG-KBPBESRZSA-N
MW240.39 g/mol
LogP4.33
Rot. Bonds8

About cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate

cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate (PubChem CID 15118792) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate
PubChem CID15118792
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Namecis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate
SMILESCCCCCCCC[C@H]1CCC[C@@H]1C(=O)OC
InChIInChI=1S/C15H28O2/c1-3-4-5-6-7-8-10-13-11-9-12-14(13)15(16)17-2/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1
InChIKeyYNGCJXWKBGWYSG-KBPBESRZSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.33
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

Hedione
CID 102861
alpha-Hexyl-gamma-butyrolactone
CID 86736
Methyl dihydrojasmonate, trans-(-)-
CID 1738124
Methyl 16-methylheptadecanoate
CID 110444
Ethyl 2-cyclohexylpropionate
CID 160641
Methyl hexyl cyclopentanone carboxylate
CID 162249
Methyl 14-methylpentadecanoate
CID 21205
Methyl 12-methyltetradecanoate
CID 21206
Methyl 14-methylhexadecanoate
CID 520159
12-Methyl-13-tridecanolide
CID 534607
Propyl 3-oxo-2-pentylcyclopentaneacetate
CID 11184378
2(3H)-Furanone, 3-heptyldihydro-
CID 102914

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate (CID 15118792) is cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate is CCCCCCCC[C@H]1CCC[C@@H]1C(=O)OC.
What is the InChIKey of cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate?
The InChIKey is YNGCJXWKBGWYSG-KBPBESRZSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-4-5-6-7-8-10-13-11-9-12-14(13)15(16)17-2/h13-14H,3-12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate?
cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate has a molecular weight of 240.39 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-octylcyclopentane-1-carboxylate is sourced from PubChem (CID 15118792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).