dimethyl cycloheptane-1,4-dicarboxylate

C11H18O4 — CID 139878536

IUPACdimethyl cycloheptane-1,4-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OC)CC1
InChIInChI=1S/C11H18O4/c1-14-10(12)8-4-3-5-9(7-6-8)11(13)15-2/h8-9H,3-7H2,1-2H3
InChIKeyZMRMUZZPGMMBQI-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.53
Rot. Bonds2

About dimethyl cycloheptane-1,4-dicarboxylate

dimethyl cycloheptane-1,4-dicarboxylate (PubChem CID 139878536) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is dimethyl cycloheptane-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl cycloheptane-1,4-dicarboxylate
PubChem CID139878536
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Namedimethyl cycloheptane-1,4-dicarboxylate
SMILESCOC(=O)C1CCCC(C(=O)OC)CC1
InChIInChI=1S/C11H18O4/c1-14-10(12)8-4-3-5-9(7-6-8)11(13)15-2/h8-9H,3-7H2,1-2H3
InChIKeyZMRMUZZPGMMBQI-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl cyclobutanecarboxylate;hydrate
CID 175300594
ethane;methyl cyclohexanecarboxylate
CID 90871014
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
cyclopentanecarboxylic acid;methane;methyl cyclopentanecarboxylate
CID 162270399
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl 4-fluorocyclohexane-1-carboxylate
CID 21281592
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 4-(2-cyclopentyl-2-oxoethyl)cyclohexane-1-carboxylate
CID 130283512
methyl (4R)-azepane-4-carboxylate
CID 45090253
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793

Frequently Asked Questions

What is the IUPAC name of dimethyl cycloheptane-1,4-dicarboxylate?
The IUPAC name of dimethyl cycloheptane-1,4-dicarboxylate (CID 139878536) is dimethyl cycloheptane-1,4-dicarboxylate.
What is the SMILES notation for dimethyl cycloheptane-1,4-dicarboxylate?
The canonical SMILES for dimethyl cycloheptane-1,4-dicarboxylate is COC(=O)C1CCCC(C(=O)OC)CC1.
What is the InChIKey of dimethyl cycloheptane-1,4-dicarboxylate?
The InChIKey is ZMRMUZZPGMMBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c1-14-10(12)8-4-3-5-9(7-6-8)11(13)15-2/h8-9H,3-7H2,1-2H3.
What are the key properties of dimethyl cycloheptane-1,4-dicarboxylate?
dimethyl cycloheptane-1,4-dicarboxylate has a molecular weight of 214.26 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl cycloheptane-1,4-dicarboxylate is sourced from PubChem (CID 139878536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).