1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid

C20H33NO4 — CID 87430218

IUPAC1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
SMILESCC(CCCCCC1(C(=O)O)CC1)CCCCCC1(C(=O)N=O)CC1
InChIInChI=1S/C20H33NO4/c1-16(9-5-3-7-11-20(14-15-20)18(23)24)8-4-2-6-10-19(12-13-19)17(22)21-25/h16H,2-15H2,1H3,(H,23,24)
InChIKeyBXLNWJWIUAYOLG-UHFFFAOYSA-N
MW351.49 g/mol
LogP5.46
Rot. Bonds14

About 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid

1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid (PubChem CID 87430218) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
PubChem CID87430218
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid
SMILESCC(CCCCCC1(C(=O)O)CC1)CCCCCC1(C(=O)N=O)CC1
InChIInChI=1S/C20H33NO4/c1-16(9-5-3-7-11-20(14-15-20)18(23)24)8-4-2-6-10-19(12-13-19)17(22)21-25/h16H,2-15H2,1H3,(H,23,24)
InChIKeyBXLNWJWIUAYOLG-UHFFFAOYSA-N
XLogP5.46
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 55.46
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

1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-[5-(1-carboxycyclopentyl)pentyl]cyclopentane-1-carboxylic acid
CID 54469920
1-[6-hydroxy-11-(1-methoxycyclopropyl)undecyl]cyclopropane-1-carboxylic acid
CID 66922787
N-methyl-1-(6-methylheptyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 156566670
1-[5-(1-carboxycyclohexyl)pentyl]cyclohexane-1-carboxylic acid
CID 19090977
1-[12-(1-aminocyclopropyl)dodecyl]cyclopropane-1-carboxylic acid
CID 66828639
1-[6-methyl-11-(1-sulfocyclopropyl)undecyl]cyclopropane-1-sulfonic acid
CID 88583193
1-(4-carboxybutyl)cyclopropane-1-carboxylic acid
CID 66633265
1-(4-hydroxybutyl)-4,4-dimethylcyclohexane-1-carboxylic acid
CID 79428551
1-heptyl-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 65423946
1-(6-methylheptyl)-2-(10-methylundecyl)cyclohexane-1,2-dicarboxylic acid
CID 151307557
1-(10,10,10-trifluorodecyl)cyclopropane-1-carboxylic acid
CID 150208157

Frequently Asked Questions

What is the IUPAC name of 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid (CID 87430218) is 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid is CC(CCCCCC1(C(=O)O)CC1)CCCCCC1(C(=O)N=O)CC1.
What is the InChIKey of 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
The InChIKey is BXLNWJWIUAYOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO4/c1-16(9-5-3-7-11-20(14-15-20)18(23)24)8-4-2-6-10-19(12-13-19)17(22)21-25/h16H,2-15H2,1H3,(H,23,24).
What are the key properties of 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid?
1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid has a molecular weight of 351.49 g/mol, XLogP of 5.46, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-methyl-11-[1-(oxocarbamoyl)cyclopropyl]undecyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 87430218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).