methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate

C16H26O3 — CID 139039644

IUPACmethyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)C2CCCCC2)CC=C(C)CC1
InChIInChI=1S/C16H26O3/c1-12-8-10-16(11-9-12,15(18)19-2)14(17)13-6-4-3-5-7-13/h8,13-14,17H,3-7,9-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyDBYKMCJCBKOLMV-GOEBONIOSA-N
MW266.38 g/mol
LogP3.22
Rot. Bonds3

About methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate

methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 139039644) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
PubChem CID139039644
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Namemethyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1([C@@H](O)C2CCCCC2)CC=C(C)CC1
InChIInChI=1S/C16H26O3/c1-12-8-10-16(11-9-12,15(18)19-2)14(17)13-6-4-3-5-7-13/h8,13-14,17H,3-7,9-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyDBYKMCJCBKOLMV-GOEBONIOSA-N
XLogP3.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate (CID 139039644) is methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate is COC(=O)[C@]1([C@@H](O)C2CCCCC2)CC=C(C)CC1.
What is the InChIKey of methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is DBYKMCJCBKOLMV-GOEBONIOSA-N. The full InChI is InChI=1S/C16H26O3/c1-12-8-10-16(11-9-12,15(18)19-2)14(17)13-6-4-3-5-7-13/h8,13-14,17H,3-7,9-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate?
methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-[(S)-cyclohexyl(hydroxy)methyl]-4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 139039644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).