cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate

C12H20O3 — CID 10512730

IUPACcis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](C(=O)OC)C[C@H]1[C@H](O)CC
InChIInChI=1S/C12H20O3/c1-4-11(13)10-7-9(12(14)15-3)6-5-8(10)2/h9-11,13H,2,4-7H2,1,3H3/t9-,10+,11+/m0/s1
InChIKeyQYYBFQAFLRUUOQ-HBNTYKKESA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds3

About cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate

cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate (PubChem CID 10512730) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
PubChem CID10512730
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namecis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CC[C@H](C(=O)OC)C[C@H]1[C@H](O)CC
InChIInChI=1S/C12H20O3/c1-4-11(13)10-7-9(12(14)15-3)6-5-8(10)2/h9-11,13H,2,4-7H2,1,3H3/t9-,10+,11+/m0/s1
InChIKeyQYYBFQAFLRUUOQ-HBNTYKKESA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-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

Methyl 4-hydroxy-2-methyl-6-pentylcyclohex-2-ene-1-carboxylate
CID 2832852
ethyl 2-[(1R,3S)-3-hydroxy-2,2-dimethyl-6-methylidenecyclohexyl]acetate
CID 10878870
methyl (5R)-5-hydroxy-3-methylidenedecanoate
CID 66552452
Methyl (5s)-5-hydroxy-3-methylidenedecanoate
CID 72735314
methyl (1S,5R)-5-[(1R)-1-hydroxyhexyl]cyclohex-3-ene-1-carboxylate
CID 101442847
(4S,6S)-6-((R)-4-hydroxyhept-6-en-1-yl)-4-methyltetrahydro-2H-pyran-2-one
CID 145865230
ethyl (4R)-4-(1-hydroxycyclohexyl)hex-5-enoate
CID 162403349
propan-2-yl (4R)-4-[(S)-cyclohexyl(hydroxy)methyl]hex-5-enoate
CID 162403588
methyl 2-[(1S,3S,5R)-5-acetyl-3-hydroxy-2-methylidenecyclohexyl]acetate
CID 11183729
methyl 2-[(1S,2S,3S,5R)-3-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]acetate
CID 11287572
Methyl 4-hydroxy-3-prop-2-enylcyclohexane-1-carboxylate
CID 13616905
5-Cyclohexyl-5-ethoxy-2-methylidenepentanoic acid
CID 19347702

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate (CID 10512730) is cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate is C=C1CC[C@H](C(=O)OC)C[C@H]1[C@H](O)CC.
What is the InChIKey of cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is QYYBFQAFLRUUOQ-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20O3/c1-4-11(13)10-7-9(12(14)15-3)6-5-8(10)2/h9-11,13H,2,4-7H2,1,3H3/t9-,10+,11+/m0/s1.
What are the key properties of cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate?
cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,3R)-3-[(1R)-1-hydroxypropyl]-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 10512730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).