4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate

C24H44O4 — CID 91412233

IUPAC4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20(2)3/h20-22H,4-19H2,1-3H3
InChIKeySZXNQCRUHSXXSD-UHFFFAOYSA-N
MW396.61 g/mol
LogP6.60
Rot. Bonds15

About 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate

4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate (PubChem CID 91412233) has the molecular formula C24H44O4 and a molecular weight of 396.61 g/mol. Its IUPAC name is 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
PubChem CID91412233
Molecular FormulaC24H44O4
Molecular Weight396.61 g/mol
Exact Mass396.32
IUPAC Name4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate
SMILESCCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)C)CC1
InChIInChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20(2)3/h20-22H,4-19H2,1-3H3
InChIKeySZXNQCRUHSXXSD-UHFFFAOYSA-N
XLogP6.60
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.61
LogP ≤ 56.60
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

4-O-propan-2-yl 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 90870155
3-O-nonyl 1-O-propan-2-yl cyclohexane-1,3-dicarboxylate
CID 66984024
4-O-decyl 1-O-octyl cyclohexane-1,4-dicarboxylate
CID 66984073
pentadecyl cyclopropanecarboxylate
CID 560133
hexadecyl cyclopropanecarboxylate;silver
CID 87290012
4-hexoxycarbonylcyclohexane-1-carboxylic acid
CID 66983917
4-heptoxycarbonylcyclohexane-1-carboxylic acid
CID 66984396
4-tridecoxycarbonylcyclohexane-1-carboxylic acid
CID 141262604
4-O-(8-methylnonyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983845
4-O-(9-methyldecyl) 1-O-undecyl cyclohexane-1,4-dicarboxylate
CID 66984273
4-O-(9-methyldecyl) 1-O-pentyl cyclohexane-1,4-dicarboxylate
CID 66983804
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate (CID 91412233) is 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate is CCCCCCCCCCCCCOC(=O)C1CCC(C(=O)OC(C)C)CC1.
What is the InChIKey of 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate?
The InChIKey is SZXNQCRUHSXXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44O4/c1-4-5-6-7-8-9-10-11-12-13-14-19-27-23(25)21-15-17-22(18-16-21)24(26)28-20(2)3/h20-22H,4-19H2,1-3H3.
What are the key properties of 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate?
4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate has a molecular weight of 396.61 g/mol, XLogP of 6.60, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-propan-2-yl 1-O-tridecyl cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 91412233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).