3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid

C30H56O4 — CID 141262849

IUPAC3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)C(CCCCCCCCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C30H56O4/c1-5-7-13-19-25(17-6-2)28(22-15-12-10-8-9-11-14-18-24(3)4)34-30(33)27-21-16-20-26(23-27)29(31)32/h24-28H,5-23H2,1-4H3,(H,31,32)
InChIKeyMZYFBCIKKFGAAE-UHFFFAOYSA-N
MW480.77 g/mol
LogP8.95
Rot. Bonds20

About 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid

3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid (PubChem CID 141262849) has the molecular formula C30H56O4 and a molecular weight of 480.77 g/mol. Its IUPAC name is 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
PubChem CID141262849
Molecular FormulaC30H56O4
Molecular Weight480.77 g/mol
Exact Mass480.42
IUPAC Name3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
SMILESCCCCCC(CCC)C(CCCCCCCCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1
InChIInChI=1S/C30H56O4/c1-5-7-13-19-25(17-6-2)28(22-15-12-10-8-9-11-14-18-24(3)4)34-30(33)27-21-16-20-26(23-27)29(31)32/h24-28H,5-23H2,1-4H3,(H,31,32)
InChIKeyMZYFBCIKKFGAAE-UHFFFAOYSA-N
XLogP8.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 58.95
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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Related Compounds

3-(6-propylheptadecan-7-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262652
3-(5-ethyl-13-methyltetradecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262818
3-(5-ethylnonadecan-6-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262303
3-(17-methyloctadecan-9-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262646
3-(2-methylhenicosan-11-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262953
2-(16-methyl-6-propylheptadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262934
3-heptadecan-8-yloxycarbonylcyclohexane-1-carboxylic acid
CID 141262281
3-(13-methyltetradecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262558
3-(9-methyldecan-2-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262692
3-(2-methylhexadecan-4-yloxycarbonyl)cyclohexane-1-carboxylic acid
CID 141262887
4-(5-ethyl-17-methyloctadecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262930
3-(5-ethyl-8-propyltridecan-6-yl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262359

Frequently Asked Questions

What is the IUPAC name of 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The IUPAC name of 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid (CID 141262849) is 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The canonical SMILES for 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid is CCCCCC(CCC)C(CCCCCCCCCC(C)C)OC(=O)C1CCCC(C(=O)O)C1.
What is the InChIKey of 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
The InChIKey is MZYFBCIKKFGAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H56O4/c1-5-7-13-19-25(17-6-2)28(22-15-12-10-8-9-11-14-18-24(3)4)34-30(33)27-21-16-20-26(23-27)29(31)32/h24-28H,5-23H2,1-4H3,(H,31,32).
What are the key properties of 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid?
3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid has a molecular weight of 480.77 g/mol, XLogP of 8.95, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(17-methyl-6-propyloctadecan-7-yl)oxycarbonylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 141262849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).