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

C13H20O2 — CID 91748405

IUPAC2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate
SMILESC=C(COC(=O)CC)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-4-13(14)15-9-11(3)12-7-5-10(2)6-8-12/h5,12H,3-4,6-9H2,1-2H3
InChIKeySCFWNSYNNIGDRT-UHFFFAOYSA-N
MW208.30 g/mol
LogP3.24
Rot. Bonds4

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

2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate (PubChem CID 91748405) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate
PubChem CID91748405
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate
SMILESC=C(COC(=O)CC)C1CC=C(C)CC1
InChIInChI=1S/C13H20O2/c1-4-13(14)15-9-11(3)12-7-5-10(2)6-8-12/h5,12H,3-4,6-9H2,1-2H3
InChIKeySCFWNSYNNIGDRT-UHFFFAOYSA-N
XLogP3.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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

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
Citronellyl isobutyrate
CID 60985
Carvyl propionate, (+-)-
CID 7336
p-Mentha-1,8(10)-dien-9-yl acetate
CID 61781
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate (CID 91748405) is 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate is C=C(COC(=O)CC)C1CC=C(C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate?
The InChIKey is SCFWNSYNNIGDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-13(14)15-9-11(3)12-7-5-10(2)6-8-12/h5,12H,3-4,6-9H2,1-2H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate?
2-(4-methylcyclohex-3-en-1-yl)prop-2-enyl propanoate has a molecular weight of 208.30 g/mol, XLogP of 3.24, 4 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 propanoate is sourced from PubChem (CID 91748405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).