(2,4-dicarboxyoxycyclohexyl) methyl carbonate

C10H14O9 — CID 23066460

IUPAC(2,4-dicarboxyoxycyclohexyl) methyl carbonate
SMILESCOC(=O)OC1CCC(OC(=O)O)CC1OC(=O)O
InChIInChI=1S/C10H14O9/c1-16-10(15)19-6-3-2-5(17-8(11)12)4-7(6)18-9(13)14/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyPKXDQEDSODHWAF-UHFFFAOYSA-N
MW278.21 g/mol
LogP1.45
Rot. Bonds3

About (2,4-dicarboxyoxycyclohexyl) methyl carbonate

(2,4-dicarboxyoxycyclohexyl) methyl carbonate (PubChem CID 23066460) has the molecular formula C10H14O9 and a molecular weight of 278.21 g/mol. Its IUPAC name is (2,4-dicarboxyoxycyclohexyl) methyl carbonate.

Molecular Properties

Compound Name(2,4-dicarboxyoxycyclohexyl) methyl carbonate
PubChem CID23066460
Molecular FormulaC10H14O9
Molecular Weight278.21 g/mol
Exact Mass278.06
IUPAC Name(2,4-dicarboxyoxycyclohexyl) methyl carbonate
SMILESCOC(=O)OC1CCC(OC(=O)O)CC1OC(=O)O
InChIInChI=1S/C10H14O9/c1-16-10(15)19-6-3-2-5(17-8(11)12)4-7(6)18-9(13)14/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14)
InChIKeyPKXDQEDSODHWAF-UHFFFAOYSA-N
XLogP1.45
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-carboxyoxy-4,5-bis(methoxycarbonyloxy)cyclohexyl] methyl carbonate
CID 23066406
[2,4-bis(ethoxycarbonyloxy)cyclohexyl] ethyl carbonate
CID 23066426
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
[2-carboxyoxy-4,5-bis(16-methylheptadecoxycarbonyloxy)cyclohexyl] 16-methylheptadecyl carbonate
CID 23065960
cyclohexyl (4-methoxycarbonyloxycyclohexyl) carbonate
CID 23066096
(4,5,8-tricarboxyoxy-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-1-yl) hydrogen carbonate
CID 89439908
[(1S,2R)-2-carboxyoxycyclohexyl] hydrogen carbonate
CID 57178626
[(1R,2R)-2-carboxyoxycyclopentyl] hydrogen carbonate
CID 66838370
trans-tert-butyl (1R,3R)-3-methoxycarbonyloxycyclopentane-1-carboxylate
CID 174164240
[(2E)-6-methoxy-4-methoxycarbonyloxycyclooct-2-en-1-yl] methyl carbonate
CID 121291255
methyl (4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl) carbonate
CID 172829859
[(3R,5S)-3,5-dimethylcyclohexyl] hydrogen carbonate
CID 67795036

Frequently Asked Questions

What is the IUPAC name of (2,4-dicarboxyoxycyclohexyl) methyl carbonate?
The IUPAC name of (2,4-dicarboxyoxycyclohexyl) methyl carbonate (CID 23066460) is (2,4-dicarboxyoxycyclohexyl) methyl carbonate.
What is the SMILES notation for (2,4-dicarboxyoxycyclohexyl) methyl carbonate?
The canonical SMILES for (2,4-dicarboxyoxycyclohexyl) methyl carbonate is COC(=O)OC1CCC(OC(=O)O)CC1OC(=O)O.
What is the InChIKey of (2,4-dicarboxyoxycyclohexyl) methyl carbonate?
The InChIKey is PKXDQEDSODHWAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O9/c1-16-10(15)19-6-3-2-5(17-8(11)12)4-7(6)18-9(13)14/h5-7H,2-4H2,1H3,(H,11,12)(H,13,14).
What are the key properties of (2,4-dicarboxyoxycyclohexyl) methyl carbonate?
(2,4-dicarboxyoxycyclohexyl) methyl carbonate has a molecular weight of 278.21 g/mol, XLogP of 1.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dicarboxyoxycyclohexyl) methyl carbonate is sourced from PubChem (CID 23066460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).