3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid

C25H46O4 — CID 141262465

IUPAC3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(CCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-5-7-8-13-20(11-6-2)17-23(16-9-12-19(3)4)29-25(28)22-15-10-14-21(18-22)24(26)27/h19-23H,5-18H2,1-4H3,(H,26,27)
InChIKeyCDCORADCQAVVDV-UHFFFAOYSA-N
MW410.64 g/mol
LogP7.00
Rot. Bonds15

About 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid

3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262465) has the molecular formula C25H46O4 and a molecular weight of 410.64 g/mol. Its IUPAC name is 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262465
Molecular FormulaC25H46O4
Molecular Weight410.64 g/mol
Exact Mass410.34
IUPAC Name3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)CC(CCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C25H46O4/c1-5-7-8-13-20(11-6-2)17-23(16-9-12-19(3)4)29-25(28)22-15-10-14-21(18-22)24(26)27/h19-23H,5-18H2,1-4H3,(H,26,27)
InChIKeyCDCORADCQAVVDV-UHFFFAOYSA-N
XLogP7.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.64
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid (CID 141262465) is 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid is CCCCCC(CCC)CC(CCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is CDCORADCQAVVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46O4/c1-5-7-8-13-20(11-6-2)17-23(16-9-12-19(3)4)29-25(28)22-15-10-14-21(18-22)24(26)27/h19-23H,5-18H2,1-4H3,(H,26,27).
What are the key properties of 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid?
3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 410.64 g/mol, XLogP of 7.00, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).