2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate

C27H50O4 — CID 69471304

IUPAC2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)CC
InChIInChI=1S/C27H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(28)24-20-17-18-21-25(24)27(29)31-23(3)5-2/h23-25H,4-22H2,1-3H3
InChIKeyPQEZWUUQPMVDJQ-UHFFFAOYSA-N
MW438.69 g/mol
LogP7.77
Rot. Bonds18

About 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate

2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate (PubChem CID 69471304) has the molecular formula C27H50O4 and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
PubChem CID69471304
Molecular FormulaC27H50O4
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)CC
InChIInChI=1S/C27H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(28)24-20-17-18-21-25(24)27(29)31-23(3)5-2/h23-25H,4-22H2,1-3H3
InChIKeyPQEZWUUQPMVDJQ-UHFFFAOYSA-N
XLogP7.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate
CID 91722150
2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-butan-2-yloxycarbonylcyclohexane-1-carboxylic acid;dodecyl 2-methylbutanoate
CID 91453066
2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 91722031
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-decyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate
CID 91722363
1-O-nonyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate
CID 91722358
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(10-methylundecyl) 1-O-undecyl cyclohexane-1,2-dicarboxylate
CID 66984082
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129

Frequently Asked Questions

What is the IUPAC name of 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate (CID 69471304) is 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)CC.
What is the InChIKey of 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
The InChIKey is PQEZWUUQPMVDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O4/c1-4-6-7-8-9-10-11-12-13-14-15-16-19-22-30-26(28)24-20-17-18-21-25(24)27(29)31-23(3)5-2/h23-25H,4-22H2,1-3H3.
What are the key properties of 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate has a molecular weight of 438.69 g/mol, XLogP of 7.77, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 69471304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).