2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate

C28H52O4 — CID 91722031

IUPAC2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)C(C)C
InChIInChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-27(29)25-20-17-18-21-26(25)28(30)32-24(4)23(2)3/h23-26H,5-22H2,1-4H3
InChIKeyGODPKWBFJFURBF-UHFFFAOYSA-N
MW452.72 g/mol
LogP8.01
Rot. Bonds18

About 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate

2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate (PubChem CID 91722031) has the molecular formula C28H52O4 and a molecular weight of 452.72 g/mol. Its IUPAC name is 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
PubChem CID91722031
Molecular FormulaC28H52O4
Molecular Weight452.72 g/mol
Exact Mass452.39
IUPAC Name2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)C(C)C
InChIInChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-27(29)25-20-17-18-21-26(25)28(30)32-24(4)23(2)3/h23-26H,5-22H2,1-4H3
InChIKeyGODPKWBFJFURBF-UHFFFAOYSA-N
XLogP8.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.72
LogP ≤ 58.01
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

2-O-dodecyl 1-O-heptyl cyclohexane-1,2-dicarboxylate
CID 66983243
2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 69471304
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate
CID 91722150
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-(2-methylpropyl) 1-O-tridecyl cyclohexane-1,2-dicarboxylate
CID 69470644
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129
2-O-(8-methylnonyl) 1-O-octyl cyclohexane-1,2-dicarboxylate
CID 66983566
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
1-O-decyl 2-O-octan-4-yl cyclohexane-1,2-dicarboxylate
CID 91722363

Frequently Asked Questions

What is the IUPAC name of 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate (CID 91722031) is 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(C)C(C)C.
What is the InChIKey of 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
The InChIKey is GODPKWBFJFURBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4/c1-5-6-7-8-9-10-11-12-13-14-15-16-19-22-31-27(29)25-20-17-18-21-26(25)28(30)32-24(4)23(2)3/h23-26H,5-22H2,1-4H3.
What are the key properties of 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate?
2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate has a molecular weight of 452.72 g/mol, XLogP of 8.01, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).