2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate

C18H30O6 — CID 143204429

IUPAC2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESCCCC(O)COC(=O)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C18H30O6/c1-2-6-13(19)11-23-17(20)15-8-3-4-9-16(15)18(21)24-12-14-7-5-10-22-14/h13-16,19H,2-12H2,1H3
InChIKeyCFKBLXSSMHJOKY-UHFFFAOYSA-N
MW342.43 g/mol
LogP2.22
Rot. Bonds8

About 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate

2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate (PubChem CID 143204429) has the molecular formula C18H30O6 and a molecular weight of 342.43 g/mol. Its IUPAC name is 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
PubChem CID143204429
Molecular FormulaC18H30O6
Molecular Weight342.43 g/mol
Exact Mass342.20
IUPAC Name2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate
SMILESCCCC(O)COC(=O)C1CCCCC1C(=O)OCC1CCCO1
InChIInChI=1S/C18H30O6/c1-2-6-13(19)11-23-17(20)15-8-3-4-9-16(15)18(21)24-12-14-7-5-10-22-14/h13-16,19H,2-12H2,1H3
InChIKeyCFKBLXSSMHJOKY-UHFFFAOYSA-N
XLogP2.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-O-(oxolan-2-ylmethyl) 3-O-propyl 2-propylpropanedioate
CID 174580903
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172
oxolan-2-ylmethyl piperidine-2-carboxylate
CID 61279092
oxolan-2-ylmethyl (2R)-piperidine-2-carboxylate
CID 79034768
oxolan-2-ylmethyl 2-aminopropanoate
CID 61279087
oxan-2-ylmethyl 2-methylbutanoate
CID 78836820
oxolan-2-ylmethyl 2-aminopropanoate;hydrochloride
CID 139215530
ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
oxolan-2-ylmethyl (2S)-2-amino-3,3-dimethylbutanoate
CID 61279683
4-O-(2-methylpropyl) 1-O-(oxolan-2-ylmethyl) (E)-but-2-enedioate
CID 91695848
hexyl oxan-2-ylmethyl carbonate
CID 67045710

Frequently Asked Questions

What is the IUPAC name of 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate (CID 143204429) is 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate is CCCC(O)COC(=O)C1CCCCC1C(=O)OCC1CCCO1.
What is the InChIKey of 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
The InChIKey is CFKBLXSSMHJOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O6/c1-2-6-13(19)11-23-17(20)15-8-3-4-9-16(15)18(21)24-12-14-7-5-10-22-14/h13-16,19H,2-12H2,1H3.
What are the key properties of 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate?
2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate has a molecular weight of 342.43 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2-hydroxypentyl) 1-O-(oxolan-2-ylmethyl) cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 143204429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).