1-hexanoylpiperidine-4-carboxylic acid

C12H21NO3 — CID 19094878

IUPAC1-hexanoylpiperidine-4-carboxylic acid
SMILESCCCCCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-11(14)13-8-6-10(7-9-13)12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeySSOVCMPITLGMSM-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.89
Rot. Bonds5

About 1-hexanoylpiperidine-4-carboxylic acid

1-hexanoylpiperidine-4-carboxylic acid (PubChem CID 19094878) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-hexanoylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-hexanoylpiperidine-4-carboxylic acid
PubChem CID19094878
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-hexanoylpiperidine-4-carboxylic acid
SMILESCCCCCC(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO3/c1-2-3-4-5-11(14)13-8-6-10(7-9-13)12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeySSOVCMPITLGMSM-UHFFFAOYSA-N
XLogP1.89
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.89
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 1-hexanoylpiperidine-4-carboxylic acid?
The IUPAC name of 1-hexanoylpiperidine-4-carboxylic acid (CID 19094878) is 1-hexanoylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-hexanoylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-hexanoylpiperidine-4-carboxylic acid is CCCCCC(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-hexanoylpiperidine-4-carboxylic acid?
The InChIKey is SSOVCMPITLGMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-2-3-4-5-11(14)13-8-6-10(7-9-13)12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 1-hexanoylpiperidine-4-carboxylic acid?
1-hexanoylpiperidine-4-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexanoylpiperidine-4-carboxylic acid is sourced from PubChem (CID 19094878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).