4-methoxycyclohexane-1,1-dicarboxylate

C9H12O5-2 — CID 140732737

IUPAC4-methoxycyclohexane-1,1-dicarboxylate
SMILESCOC1CCC(C(=O)[O-])(C(=O)[O-])CC1
InChIInChI=1S/C9H14O5/c1-14-6-2-4-9(5-3-6,7(10)11)8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/p-2
InChIKeyKQRSIWKHMBCDQA-UHFFFAOYSA-L
MW200.19 g/mol
LogP-1.94
Rot. Bonds3

About 4-methoxycyclohexane-1,1-dicarboxylate

4-methoxycyclohexane-1,1-dicarboxylate (PubChem CID 140732737) has the molecular formula C9H12O5-2 and a molecular weight of 200.19 g/mol. Its IUPAC name is 4-methoxycyclohexane-1,1-dicarboxylate.

Molecular Properties

Compound Name4-methoxycyclohexane-1,1-dicarboxylate
PubChem CID140732737
Molecular FormulaC9H12O5-2
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name4-methoxycyclohexane-1,1-dicarboxylate
SMILESCOC1CCC(C(=O)[O-])(C(=O)[O-])CC1
InChIInChI=1S/C9H14O5/c1-14-6-2-4-9(5-3-6,7(10)11)8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/p-2
InChIKeyKQRSIWKHMBCDQA-UHFFFAOYSA-L
XLogP-1.94
TPSA89.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 5-1.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R)-6-methoxyspiro[2.5]octane-2-carboxylic acid
CID 98041240
1-amino-4-methoxycyclohexan-1-ol
CID 170572997
1-(3-hydroxybutan-2-yloxy)-4-methoxycyclohexane-1-carboxylic acid
CID 103377847
1,1-dichloro-4-methoxycyclohexane
CID 123609119
tris(cyclohexane-1,1-dicarboxylate);molybdenum
CID 173220469
copper cyclobutane-1,1-dicarboxylate
CID 70616002
zinc cyclobutane-1,1-dicarboxylate
CID 175896240
(4-methoxy-1-methylcyclohexyl)azanium
CID 143542596
4-methoxy-1-methylcyclohexan-1-amine
CID 59419772
4-methoxy-1-phenylcyclohexane-1-carboxylic acid
CID 23294898
ethane;ethyl 1-hydroxy-4-methoxycyclohexane-1-carboxylate
CID 143528155
3-methoxycyclohexane-1,1-dicarboxylic acid
CID 18968479

Frequently Asked Questions

What is the IUPAC name of 4-methoxycyclohexane-1,1-dicarboxylate?
The IUPAC name of 4-methoxycyclohexane-1,1-dicarboxylate (CID 140732737) is 4-methoxycyclohexane-1,1-dicarboxylate.
What is the SMILES notation for 4-methoxycyclohexane-1,1-dicarboxylate?
The canonical SMILES for 4-methoxycyclohexane-1,1-dicarboxylate is COC1CCC(C(=O)[O-])(C(=O)[O-])CC1.
What is the InChIKey of 4-methoxycyclohexane-1,1-dicarboxylate?
The InChIKey is KQRSIWKHMBCDQA-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14O5/c1-14-6-2-4-9(5-3-6,7(10)11)8(12)13/h6H,2-5H2,1H3,(H,10,11)(H,12,13)/p-2.
What are the key properties of 4-methoxycyclohexane-1,1-dicarboxylate?
4-methoxycyclohexane-1,1-dicarboxylate has a molecular weight of 200.19 g/mol, XLogP of -1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxycyclohexane-1,1-dicarboxylate is sourced from PubChem (CID 140732737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).