3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate

C27H44O10 — CID 161009973

IUPAC3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(=O)O)C1.COC(=O)C1CCCC(C=O)C1.COC(=O)C1CCCC(CO)C1
InChIInChI=1S/C9H14O4.C9H16O3.C9H14O3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;2*1-12-9(11)8-4-2-3-7(5-8)6-10/h6-7H,2-5H2,1H3,(H,10,11);7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3
InChIKeyTWZVBLPUOCFZQX-UHFFFAOYSA-N
MW528.64 g/mol
LogP3.17
Rot. Bonds6

About 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate

3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 161009973) has the molecular formula C27H44O10 and a molecular weight of 528.64 g/mol. Its IUPAC name is 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID161009973
Molecular FormulaC27H44O10
Molecular Weight528.64 g/mol
Exact Mass528.29
IUPAC Name3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C(=O)O)C1.COC(=O)C1CCCC(C=O)C1.COC(=O)C1CCCC(CO)C1
InChIInChI=1S/C9H14O4.C9H16O3.C9H14O3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;2*1-12-9(11)8-4-2-3-7(5-8)6-10/h6-7H,2-5H2,1H3,(H,10,11);7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3
InChIKeyTWZVBLPUOCFZQX-UHFFFAOYSA-N
XLogP3.17
TPSA153.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.64
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,3R)-3-methoxycarbonylcyclopentane-1-carboxylic acid
CID 10888375
trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
methyl 3-ethenylcyclohexane-1-carboxylate
CID 142059181
methane;3-methylcyclohexane-1-carboxylic acid;methyl 3-methylcyclohexane-1-carboxylate
CID 165044435
3-(hydroxymethyl)cyclohexane-1-carboperoxoic acid
CID 87185667
methyl 3-(aminomethyl)cyclohexane-1-carboxylate;hydrochloride
CID 154562144
cis-methyl (1S,3R)-3-(aminoiodanuidylmethyl)cyclohexane-1-carboxylate
CID 153277175
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl 3-[(2S)-2-carbamoyloxy-3-hydroxypropyl]cyclohexane-1-carboxylate
CID 22845087
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
CID 70371264
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate (CID 161009973) is 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate is COC(=O)C1CCCC(C(=O)O)C1.COC(=O)C1CCCC(C=O)C1.COC(=O)C1CCCC(CO)C1.
What is the InChIKey of 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is TWZVBLPUOCFZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.C9H16O3.C9H14O3/c1-13-9(12)7-4-2-3-6(5-7)8(10)11;2*1-12-9(11)8-4-2-3-7(5-8)6-10/h6-7H,2-5H2,1H3,(H,10,11);7-8,10H,2-6H2,1H3;6-8H,2-5H2,1H3.
What are the key properties of 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate?
3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 528.64 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonylcyclohexane-1-carboxylic acid;methyl 3-formylcyclohexane-1-carboxylate;methyl 3-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 161009973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).