methyl 1-methylcyclohexa-2,5-diene-1-carboxylate

C9H12O2 — CID 12835116

IUPACmethyl 1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(C)C=CCC=C1
InChIInChI=1S/C9H12O2/c1-9(8(10)11-2)6-4-3-5-7-9/h4-7H,3H2,1-2H3
InChIKeyOQNGWKCLPVWDCF-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.68
Rot. Bonds1

About methyl 1-methylcyclohexa-2,5-diene-1-carboxylate

methyl 1-methylcyclohexa-2,5-diene-1-carboxylate (PubChem CID 12835116) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is methyl 1-methylcyclohexa-2,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylcyclohexa-2,5-diene-1-carboxylate
PubChem CID12835116
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Namemethyl 1-methylcyclohexa-2,5-diene-1-carboxylate
SMILESCOC(=O)C1(C)C=CCC=C1
InChIInChI=1S/C9H12O2/c1-9(8(10)11-2)6-4-3-5-7-9/h4-7H,3H2,1-2H3
InChIKeyOQNGWKCLPVWDCF-UHFFFAOYSA-N
XLogP1.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.68
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

cis-3-Hexenyl propionate
CID 5365049
Hexenyl isobutanoate, (3Z)-
CID 5352539
Methyl 3-hexenoate, (3Z)-
CID 5362819
Hex-3Z-enyl hex-3Z-enoate
CID 6435882
(Z)-hex-3-enyl isobutyrate
CID 93832
Ethyl 3-hexenoate
CID 5362622
Ethyl 3-hexenoate, (3Z)-
CID 5362623
3-Pentenoic acid, 4-methyl-, ethyl ester
CID 3014523
Ethyl 2-methyl-3-pentenoate, (3Z)-
CID 14423335
Ethyl 2-methyl-3-pentenoate, (3E)-
CID 5463855
Methyl 3-hexenoate
CID 61311
Methyl (E)-3-hexenoate
CID 5362782

Frequently Asked Questions

What is the IUPAC name of methyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
The IUPAC name of methyl 1-methylcyclohexa-2,5-diene-1-carboxylate (CID 12835116) is methyl 1-methylcyclohexa-2,5-diene-1-carboxylate.
What is the SMILES notation for methyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
The canonical SMILES for methyl 1-methylcyclohexa-2,5-diene-1-carboxylate is COC(=O)C1(C)C=CCC=C1.
What is the InChIKey of methyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
The InChIKey is OQNGWKCLPVWDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-9(8(10)11-2)6-4-3-5-7-9/h4-7H,3H2,1-2H3.
What are the key properties of methyl 1-methylcyclohexa-2,5-diene-1-carboxylate?
methyl 1-methylcyclohexa-2,5-diene-1-carboxylate has a molecular weight of 152.19 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylcyclohexa-2,5-diene-1-carboxylate is sourced from PubChem (CID 12835116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).