3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate

C13H20O2 — CID 11564720

IUPAC3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC(C)=CCOC(=O)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4,8,12H,5-7,9H2,1-3H3
InChIKeyNAVJHRLYDBUEJZ-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds3

About 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate

3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate (PubChem CID 11564720) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Name3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate
PubChem CID11564720
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate
SMILESCC(C)=CCOC(=O)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4,8,12H,5-7,9H2,1-3H3
InChIKeyNAVJHRLYDBUEJZ-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.24
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

Carvyl acetate
CID 7335
Citronellyl tiglate
CID 6386037
Citronellyl butyrate
CID 8835
Methyl rhodinolate
CID 61290
Perillyl acetate
CID 61780
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Geranyl hexanoate
CID 5365992
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, 1-acetate, (1R,5R)-rel-
CID 102024

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate?
The IUPAC name of 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate (CID 11564720) is 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate is CC(C)=CCOC(=O)C1CC=C(C)CC1.
What is the InChIKey of 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate?
The InChIKey is NAVJHRLYDBUEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-10(2)8-9-15-13(14)12-6-4-11(3)5-7-12/h4,8,12H,5-7,9H2,1-3H3.
What are the key properties of 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate?
3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enyl 4-methylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11564720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).