1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate

C31H58O4 — CID 91722150

IUPAC1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(CC)CC
InChIInChI=1S/C31H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-34-30(32)28-24-21-22-25-29(28)31(33)35-27(5-2)6-3/h27-29H,4-26H2,1-3H3
InChIKeyYSWJWPPFHWQKIJ-UHFFFAOYSA-N
MW494.80 g/mol
LogP9.33
Rot. Bonds22

About 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate

1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate (PubChem CID 91722150) has the molecular formula C31H58O4 and a molecular weight of 494.80 g/mol. Its IUPAC name is 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate
PubChem CID91722150
Molecular FormulaC31H58O4
Molecular Weight494.80 g/mol
Exact Mass494.43
IUPAC Name1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(CC)CC
InChIInChI=1S/C31H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-34-30(32)28-24-21-22-25-29(28)31(33)35-27(5-2)6-3/h27-29H,4-26H2,1-3H3
InChIKeyYSWJWPPFHWQKIJ-UHFFFAOYSA-N
XLogP9.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 59.33
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
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
2-O-butan-2-yl 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 69471304
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
2-O-(3-methylbutan-2-yl) 1-O-pentadecyl cyclohexane-1,2-dicarboxylate
CID 91722031
2-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983530
2-O-(2-hydroxyethyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66983200
2-O-(2-methoxyethyl) 1-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 91721705
2-O-(5-methylhexyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984027
2-O-(9-methyldecyl) 1-O-nonyl cyclohexane-1,2-dicarboxylate
CID 66984129

Frequently Asked Questions

What is the IUPAC name of 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate (CID 91722150) is 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate is CCCCCCCCCCCCCCCCCCOC(=O)C1CCCCC1C(=O)OC(CC)CC.
What is the InChIKey of 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate?
The InChIKey is YSWJWPPFHWQKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O4/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26-34-30(32)28-24-21-22-25-29(28)31(33)35-27(5-2)6-3/h27-29H,4-26H2,1-3H3.
What are the key properties of 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate?
1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate has a molecular weight of 494.80 g/mol, XLogP of 9.33, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-octadecyl 2-O-pentan-3-yl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 91722150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).