methyl 2-propan-2-ylcyclohexene-1-carboxylate

C11H18O2 — CID 12575418

IUPACmethyl 2-propan-2-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)C)CCCC1
InChIInChI=1S/C11H18O2/c1-8(2)9-6-4-5-7-10(9)11(12)13-3/h8H,4-7H2,1-3H3
InChIKeyMMXCVOPRGCKOCP-UHFFFAOYSA-N
MW182.26 g/mol
LogP2.69
Rot. Bonds2

About methyl 2-propan-2-ylcyclohexene-1-carboxylate

methyl 2-propan-2-ylcyclohexene-1-carboxylate (PubChem CID 12575418) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is methyl 2-propan-2-ylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-propan-2-ylcyclohexene-1-carboxylate
PubChem CID12575418
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Namemethyl 2-propan-2-ylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C(C)C)CCCC1
InChIInChI=1S/C11H18O2/c1-8(2)9-6-4-5-7-10(9)11(12)13-3/h8H,4-7H2,1-3H3
InChIKeyMMXCVOPRGCKOCP-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-Isobenzofurandione, tetrahydro-5-methyl-
CID 118131
1-Cyclohexene-1-carboxylic acid, 2-ethyl-3,6,6-trimethyl-, ethyl ester
CID 175609
2-Hexyl-3-methylmaleic anhydride
CID 11127184
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
1-Cyclohexene-1,2-dicarboxylic acid, 1,2-dimethyl ester
CID 78039
Cyclohexene-1,2-dicarboxylic acid, bis(2-ethylhexyl) ester
CID 94201
Dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 304405
3-Ethyl-3-methyl-4,5,6,7-tetrahydro-2-benzofuran-1-one
CID 44294225
Deoxyscytalidin
CID 139585770
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, ethyl ester
CID 175173

Frequently Asked Questions

What is the IUPAC name of methyl 2-propan-2-ylcyclohexene-1-carboxylate?
The IUPAC name of methyl 2-propan-2-ylcyclohexene-1-carboxylate (CID 12575418) is methyl 2-propan-2-ylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-propan-2-ylcyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-propan-2-ylcyclohexene-1-carboxylate is COC(=O)C1=C(C(C)C)CCCC1.
What is the InChIKey of methyl 2-propan-2-ylcyclohexene-1-carboxylate?
The InChIKey is MMXCVOPRGCKOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-8(2)9-6-4-5-7-10(9)11(12)13-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 2-propan-2-ylcyclohexene-1-carboxylate?
methyl 2-propan-2-ylcyclohexene-1-carboxylate has a molecular weight of 182.26 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-propan-2-ylcyclohexene-1-carboxylate is sourced from PubChem (CID 12575418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).