methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate

C14H24O3 — CID 101442847

IUPACmethyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
SMILESCCCCC[C@@H](O)[C@H]1C=CC[C@H](C(=O)OC)C1
InChIInChI=1S/C14H24O3/c1-3-4-5-9-13(15)11-7-6-8-12(10-11)14(16)17-2/h6-7,11-13,15H,3-5,8-10H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyOMWDOIPYSSEBRB-RWMBFGLXSA-N
MW240.34 g/mol
LogP2.68
Rot. Bonds6

About methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate

methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate (PubChem CID 101442847) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
PubChem CID101442847
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Namemethyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
SMILESCCCCC[C@@H](O)[C@H]1C=CC[C@H](C(=O)OC)C1
InChIInChI=1S/C14H24O3/c1-3-4-5-9-13(15)11-7-6-8-12(10-11)14(16)17-2/h6-7,11-13,15H,3-5,8-10H2,1-2H3/t11-,12-,13+/m0/s1
InChIKeyOMWDOIPYSSEBRB-RWMBFGLXSA-N
XLogP2.68
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Octyldodecyl Ricinoleate
CID 87962722
8-Undecenoic acid, 5-hydroxy-, (8Z)-
CID 58721564
Methyl cucurbate
CID 11009664
methyl 2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14037104
Methyl-6-epi-cucurbate
CID 11107054
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 11195486
methyl (1S,2R,4aS,8aR)-2-[(2R)-2-hydroxybutyl]-3-methyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 132569
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6Z)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 11809854
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6E)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 101680652
(6R)-6-[(1S,2S)-2-[(1R,2E,4S,6E)-1,4-dihydroxydodeca-2,6-dienyl]cyclopropyl]oxan-2-one
CID 101680653
(6R)-6-[(1S,2S)-2-[(1S,2E,4S,6E,9E)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxan-2-one
CID 101680654
(6R)-6-[(1S,2S)-2-[(1R,2E,4S,6E,9E)-1,4-dihydroxydodeca-2,6,9-trienyl]cyclopropyl]oxan-2-one
CID 101680655

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate (CID 101442847) is methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate is CCCCC[C@@H](O)[C@H]1C=CC[C@H](C(=O)OC)C1.
What is the InChIKey of methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is OMWDOIPYSSEBRB-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H24O3/c1-3-4-5-9-13(15)11-7-6-8-12(10-11)14(16)17-2/h6-7,11-13,15H,3-5,8-10H2,1-2H3/t11-,12-,13+/m0/s1.
What are the key properties of methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate?
methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 240.34 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 101442847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).