methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate

C12H18O2 — CID 11171552

IUPACmethyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate
SMILESC=C(CC(=O)OC)[C@H]1CC=C(C)CC1
InChIInChI=1S/C12H18O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4,11H,2,5-8H2,1,3H3/t11-/m0/s1
InChIKeyQQPGHCKMZKLYGV-NSHDSACASA-N
MW194.27 g/mol
LogP2.85
Rot. Bonds3

About methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate

methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate (PubChem CID 11171552) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate
PubChem CID11171552
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate
SMILESC=C(CC(=O)OC)[C@H]1CC=C(C)CC1
InChIInChI=1S/C12H18O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4,11H,2,5-8H2,1,3H3/t11-/m0/s1
InChIKeyQQPGHCKMZKLYGV-NSHDSACASA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate 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 rhodinolate
CID 61290
4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
Citronellyl dodecanoate
CID 21263168
Citronellyl decanoate
CID 57353225
Ethylhexyl Oleate
CID 6438028
Butyloctyl Oleate
CID 71587487
Ethyl 2-ethyl-6,6-dimethylcyclohex-2-ene-1-carboxylate
CID 93847
3-Cyclohexene-1-carboxylic acid, 1,4-dimethyl-, methyl ester
CID 100881
3-(4-Methylcyclohex-3-enyl)but-3-enyl acetate
CID 110929
2-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 119800
Ethyl 2,3,6,6-tetramethylcyclohex-2-ene-1-carboxylate
CID 166500
Oxacyclopentadec-10-en-2-one, 13-methyl-
CID 56842685

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate?
The IUPAC name of methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate (CID 11171552) is methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate.
What is the SMILES notation for methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate?
The canonical SMILES for methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate is C=C(CC(=O)OC)[C@H]1CC=C(C)CC1.
What is the InChIKey of methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate?
The InChIKey is QQPGHCKMZKLYGV-NSHDSACASA-N. The full InChI is InChI=1S/C12H18O2/c1-9-4-6-11(7-5-9)10(2)8-12(13)14-3/h4,11H,2,5-8H2,1,3H3/t11-/m0/s1.
What are the key properties of methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate?
methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate has a molecular weight of 194.27 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-4-methylcyclohex-3-en-1-yl]but-3-enoate is sourced from PubChem (CID 11171552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).