2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate

C29H54O4 — CID 154246477

IUPAC2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
SMILESCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C29H54O4/c1-4-23-32-28(30)26-21-17-18-22-27(26)29(31)33-24-19-15-13-11-9-7-5-6-8-10-12-14-16-20-25(2)3/h25-27H,4-24H2,1-3H3
InChIKeyGMXUDUFNAGSDEM-UHFFFAOYSA-N
MW466.75 g/mol
LogP8.41
Rot. Bonds20

About 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate

2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate (PubChem CID 154246477) has the molecular formula C29H54O4 and a molecular weight of 466.75 g/mol. Its IUPAC name is 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
PubChem CID154246477
Molecular FormulaC29H54O4
Molecular Weight466.75 g/mol
Exact Mass466.40
IUPAC Name2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate
SMILESCCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCCCCCCCCC(C)C
InChIInChI=1S/C29H54O4/c1-4-23-32-28(30)26-21-17-18-22-27(26)29(31)33-24-19-15-13-11-9-7-5-6-8-10-12-14-16-20-25(2)3/h25-27H,4-24H2,1-3H3
InChIKeyGMXUDUFNAGSDEM-UHFFFAOYSA-N
XLogP8.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.75
LogP ≤ 58.41
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-(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
1-O-(9-methyldecyl) 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91227939
bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 11524680
2-O-(5-methylhexyl) 1-O-pentyl cyclohexane-1,2-dicarboxylate
CID 66983110
1-O-methyl 2-O-(7-methyloctyl) cyclohexane-1,2-dicarboxylate
CID 91291742
2-(19-methylicosoxycarbonyl)cyclohexane-1-carboxylic acid
CID 69473603
1-O-propyl 2-O-tetradecyl cyclohexane-1,2-dicarboxylate
CID 69474239
4-O-(6-methylheptyl) 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983668
1-O-(10-methylundecyl) 2-O-(2-propylheptyl) cyclohexane-1,2-dicarboxylate
CID 66983232

Frequently Asked Questions

What is the IUPAC name of 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
The IUPAC name of 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate (CID 154246477) is 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
The canonical SMILES for 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate is CCCOC(=O)C1CCCCC1C(=O)OCCCCCCCCCCCCCCCC(C)C.
What is the InChIKey of 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
The InChIKey is GMXUDUFNAGSDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O4/c1-4-23-32-28(30)26-21-17-18-22-27(26)29(31)33-24-19-15-13-11-9-7-5-6-8-10-12-14-16-20-25(2)3/h25-27H,4-24H2,1-3H3.
What are the key properties of 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate?
2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate has a molecular weight of 466.75 g/mol, XLogP of 8.41, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(16-methylheptadecyl) 1-O-propyl cyclohexane-1,2-dicarboxylate is sourced from PubChem (CID 154246477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).