methyl 3,3-dimethoxycyclohexane-1-carboxylate

C10H18O4 — CID 86141804

IUPACmethyl 3,3-dimethoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(OC)(OC)C1
InChIInChI=1S/C10H18O4/c1-12-9(11)8-5-4-6-10(7-8,13-2)14-3/h8H,4-7H2,1-3H3
InChIKeyIHOMUDSQJTYEOO-UHFFFAOYSA-N
MW202.25 g/mol
LogP1.34
Rot. Bonds3

About methyl 3,3-dimethoxycyclohexane-1-carboxylate

methyl 3,3-dimethoxycyclohexane-1-carboxylate (PubChem CID 86141804) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is methyl 3,3-dimethoxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxycyclohexane-1-carboxylate
PubChem CID86141804
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Namemethyl 3,3-dimethoxycyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(OC)(OC)C1
InChIInChI=1S/C10H18O4/c1-12-9(11)8-5-4-6-10(7-8,13-2)14-3/h8H,4-7H2,1-3H3
InChIKeyIHOMUDSQJTYEOO-UHFFFAOYSA-N
XLogP1.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Dimethyl 1,4-cyclohexanedicarboxylate
CID 7198
Methyl 1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 372311
3-Carboxy heptanedioic acid, methyl ester
CID 15312089
Methyl 5,5-dimethoxy-2-oxocyclohexanecarboxylate
CID 277099
4,4-Dimethoxy-2-pentyl-cyclohexanone
CID 568215
methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate
CID 11075224
Acetyloxymethyl 4-cyclohexylbutanoate
CID 9964789
Ethoxycarbonyl cyclohexanecarboxylate
CID 12545769
Ethyl 2-(2,2-diethoxycyclohexyl)acetate
CID 12803276
cis-methyl (1R,3S)-3-methoxycyclohexane-1-carboxylate
CID 15265267
Dimethyl cyclohexane-1,4-dicarboxylate;hydron
CID 20087172
Ethyl 5,5-diethoxy-2-oxocyclohexane carboxylate
CID 20357555

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethoxycyclohexane-1-carboxylate?
The IUPAC name of methyl 3,3-dimethoxycyclohexane-1-carboxylate (CID 86141804) is methyl 3,3-dimethoxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3,3-dimethoxycyclohexane-1-carboxylate?
The canonical SMILES for methyl 3,3-dimethoxycyclohexane-1-carboxylate is COC(=O)C1CCCC(OC)(OC)C1.
What is the InChIKey of methyl 3,3-dimethoxycyclohexane-1-carboxylate?
The InChIKey is IHOMUDSQJTYEOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4/c1-12-9(11)8-5-4-6-10(7-8,13-2)14-3/h8H,4-7H2,1-3H3.
What are the key properties of methyl 3,3-dimethoxycyclohexane-1-carboxylate?
methyl 3,3-dimethoxycyclohexane-1-carboxylate has a molecular weight of 202.25 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxycyclohexane-1-carboxylate is sourced from PubChem (CID 86141804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).