1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate

C16H28O5 — CID 66983923

IUPAC1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCCC(C(=O)OCCO)C1
InChIInChI=1S/C16H28O5/c1-12(2)5-4-9-20-15(18)13-6-3-7-14(11-13)16(19)21-10-8-17/h12-14,17H,3-11H2,1-2H3
InChIKeyTVKCMCIXBXLLPV-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.31
Rot. Bonds8

About 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate

1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate (PubChem CID 66983923) has the molecular formula C16H28O5 and a molecular weight of 300.39 g/mol. Its IUPAC name is 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
PubChem CID66983923
Molecular FormulaC16H28O5
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
SMILESCC(C)CCCOC(=O)C1CCCC(C(=O)OCCO)C1
InChIInChI=1S/C16H28O5/c1-12(2)5-4-9-20-15(18)13-6-3-7-14(11-13)16(19)21-10-8-17/h12-14,17H,3-11H2,1-2H3
InChIKeyTVKCMCIXBXLLPV-UHFFFAOYSA-N
XLogP2.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylpentyl) cycloheptane-1,3-dicarboxylate
CID 172819323
3-O-heptyl 1-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate
CID 66983610
1-O-(4-methylpentyl) 3-O-nonyl cyclohexane-1,3-dicarboxylate
CID 66983953
4-methylpentyl cyclopentanecarboxylate
CID 566242
3-O-methyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 90773254
3-O-(6-methylheptyl) 1-O-(2-methylpropyl) cyclohexane-1,3-dicarboxylate
CID 66984433
3-O-dodecyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66983844
1-O-(6-methylheptyl) 3-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90907344
3-O-butyl 1-O-(7-methyloctyl) cyclohexane-1,3-dicarboxylate
CID 91302867
1-O-(7-methyloctyl) 3-O-octyl cyclohexane-1,3-dicarboxylate
CID 90824609
3-O-heptyl 1-O-(9-methyldecyl) cyclohexane-1,3-dicarboxylate
CID 66984313
3-O-butyl 1-O-(8-methylnonyl) cyclohexane-1,3-dicarboxylate
CID 66984409

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate?
The IUPAC name of 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate (CID 66983923) is 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate?
The canonical SMILES for 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate is CC(C)CCCOC(=O)C1CCCC(C(=O)OCCO)C1.
What is the InChIKey of 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate?
The InChIKey is TVKCMCIXBXLLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-12(2)5-4-9-20-15(18)13-6-3-7-14(11-13)16(19)21-10-8-17/h12-14,17H,3-11H2,1-2H3.
What are the key properties of 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate?
1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate has a molecular weight of 300.39 g/mol, XLogP of 2.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-hydroxyethyl) 3-O-(4-methylpentyl) cyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 66983923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).