2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid

C16H29NO3 — CID 120975571

IUPAC2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCCCN(C(=O)C1CCC1C(=O)O)C(C)CCC
InChIInChI=1S/C16H29NO3/c1-4-6-7-11-17(12(3)8-5-2)15(18)13-9-10-14(13)16(19)20/h12-14H,4-11H2,1-3H3,(H,19,20)
InChIKeyDFVGZCXARQARKA-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.30
Rot. Bonds9

About 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid

2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid (PubChem CID 120975571) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid
PubChem CID120975571
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid
SMILESCCCCCN(C(=O)C1CCC1C(=O)O)C(C)CCC
InChIInChI=1S/C16H29NO3/c1-4-6-7-11-17(12(3)8-5-2)15(18)13-9-10-14(13)16(19)20/h12-14H,4-11H2,1-3H3,(H,19,20)
InChIKeyDFVGZCXARQARKA-UHFFFAOYSA-N
XLogP3.30
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid (CID 120975571) is 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid is CCCCCN(C(=O)C1CCC1C(=O)O)C(C)CCC.
What is the InChIKey of 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid?
The InChIKey is DFVGZCXARQARKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-4-6-7-11-17(12(3)8-5-2)15(18)13-9-10-14(13)16(19)20/h12-14H,4-11H2,1-3H3,(H,19,20).
What are the key properties of 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid?
2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid has a molecular weight of 283.41 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[pentan-2-yl(pentyl)carbamoyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 120975571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).