2-decylcyclohexan-1-one;2,6-diaminohexanoic acid

C22H44N2O3 — CID 66768529

IUPAC2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
SMILESCCCCCCCCCCC1CCCCC1=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C16H30O.C6H14N2O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17;7-4-2-1-3-5(8)6(9)10/h15H,2-14H2,1H3;5H,1-4,7-8H2,(H,9,10)
InChIKeySCFQPYCUVFDEKM-UHFFFAOYSA-N
MW384.61 g/mol
LogP4.80
Rot. Bonds14

About 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid

2-decylcyclohexan-1-one;2,6-diaminohexanoic acid (PubChem CID 66768529) has the molecular formula C22H44N2O3 and a molecular weight of 384.61 g/mol. Its IUPAC name is 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
PubChem CID66768529
Molecular FormulaC22H44N2O3
Molecular Weight384.61 g/mol
Exact Mass384.34
IUPAC Name2-decylcyclohexan-1-one;2,6-diaminohexanoic acid
SMILESCCCCCCCCCCC1CCCCC1=O.NCCCCC(N)C(=O)O
InChIInChI=1S/C16H30O.C6H14N2O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17;7-4-2-1-3-5(8)6(9)10/h15H,2-14H2,1H3;5H,1-4,7-8H2,(H,9,10)
InChIKeySCFQPYCUVFDEKM-UHFFFAOYSA-N
XLogP4.80
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.61
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-nonylcyclododecan-1-one
CID 14296722
(2R)-2-pentylcyclohexan-1-one
CID 86310435
carbon monoxide;cobalt;2-hexylcyclohexan-1-one
CID 134877528
2-decylcyclopentan-1-one
CID 12823821
formic acid;2-pentylcyclohexan-1-one
CID 174877274
2-aminohexanoic acid;2,6-diaminohexanoic acid
CID 22006143
2-amino-6-(2-oxo-4-tridecylcyclobutyl)hexanoic acid
CID 174875035
(2S)-2-aminododecanoic acid
CID 10560640
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
2,6-diaminohexanoic acid;tetrahexylazanium
CID 175208101
2,6-diaminohexanoic acid;dodecanamide
CID 87964138

Frequently Asked Questions

What is the IUPAC name of 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid?
The IUPAC name of 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid (CID 66768529) is 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid.
What is the SMILES notation for 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid?
The canonical SMILES for 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid is CCCCCCCCCCC1CCCCC1=O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid?
The InChIKey is SCFQPYCUVFDEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O.C6H14N2O2/c1-2-3-4-5-6-7-8-9-12-15-13-10-11-14-16(15)17;7-4-2-1-3-5(8)6(9)10/h15H,2-14H2,1H3;5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid?
2-decylcyclohexan-1-one;2,6-diaminohexanoic acid has a molecular weight of 384.61 g/mol, XLogP of 4.80, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decylcyclohexan-1-one;2,6-diaminohexanoic acid is sourced from PubChem (CID 66768529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).