[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate

C17H28O2 — CID 58743174

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)C1C=CCCC1
InChIInChI=1S/C17H28O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h5,7,12-16H,4,6,8-11H2,1-3H3/t13-,14?,15+,16?/m1/s1
InChIKeyXIBPIMGGBMCAQS-CIDNJEQPSA-N
MW264.41 g/mol
LogP4.35
Rot. Bonds3

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate (PubChem CID 58743174) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate
PubChem CID58743174
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate
SMILESCC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)C1C=CCCC1
InChIInChI=1S/C17H28O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h5,7,12-16H,4,6,8-11H2,1-3H3/t13-,14?,15+,16?/m1/s1
InChIKeyXIBPIMGGBMCAQS-CIDNJEQPSA-N
XLogP4.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,4S)-cyclohex-2-ene-1,4-dicarboxylate
CID 11868434
cis-2-O-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 1-O-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1R,2S)-cyclopropane-1,2-dicarboxylate
CID 129460596
bis[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102075959
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] carbonochloridate
CID 13308514
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate
CID 101178410
(5-methyl-2-propan-2-ylcyclohexyl) 2-fluoroprop-2-enoate
CID 69329469
[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-hydroxyacetate
CID 39870900
(1S,2S,3S,4R)-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 100981332
[(1S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138995
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanoate
CID 90138993
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-methylpropanedioate
CID 101364051
methane;(5-methyl-2-propan-2-ylcyclohexyl) acetate
CID 157342153

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate (CID 58743174) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate is CC(C)[C@@H]1CC[C@@H](C)CC1OC(=O)C1C=CCCC1.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate?
The InChIKey is XIBPIMGGBMCAQS-CIDNJEQPSA-N. The full InChI is InChI=1S/C17H28O2/c1-12(2)15-10-9-13(3)11-16(15)19-17(18)14-7-5-4-6-8-14/h5,7,12-16H,4,6,8-11H2,1-3H3/t13-,14?,15+,16?/m1/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate has a molecular weight of 264.41 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] cyclohex-2-ene-1-carboxylate is sourced from PubChem (CID 58743174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).