2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate

C15H24O2 — CID 91753256

IUPAC2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate
SMILESC=C(COC(=O)CC(C)C)C1CC=C(C)CC1
InChIInChI=1S/C15H24O2/c1-11(2)9-15(16)17-10-13(4)14-7-5-12(3)6-8-14/h5,11,14H,4,6-10H2,1-3H3
InChIKeyYKJANZVKQMMPTB-UHFFFAOYSA-N
MW236.35 g/mol
LogP3.88
Rot. Bonds5

About 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate

2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate (PubChem CID 91753256) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate
PubChem CID91753256
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate
SMILESC=C(COC(=O)CC(C)C)C1CC=C(C)CC1
InChIInChI=1S/C15H24O2/c1-11(2)9-15(16)17-10-13(4)14-7-5-12(3)6-8-14/h5,11,14H,4,6-10H2,1-3H3
InChIKeyYKJANZVKQMMPTB-UHFFFAOYSA-N
XLogP3.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.88
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

Citronellyl Acetate
CID 9017
Carvyl acetate
CID 7335
Citronellyl tiglate
CID 6386037
Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Perillyl acetate
CID 61780
1-p-Menthen-9-yl acetate
CID 527144
Myrtenyl isovalerate
CID 5319992
Citronellyl isobutyrate
CID 60985
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Myrtenyl-2-methylbutyrate
CID 90424408

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate (CID 91753256) is 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate is C=C(COC(=O)CC(C)C)C1CC=C(C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate?
The InChIKey is YKJANZVKQMMPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2/c1-11(2)9-15(16)17-10-13(4)14-7-5-12(3)6-8-14/h5,11,14H,4,6-10H2,1-3H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate?
2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate has a molecular weight of 236.35 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl 3-methylbutanoate is sourced from PubChem (CID 91753256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).