(4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate

C30H61NO3 — CID 174566425

IUPAC(4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(O)C(C)(C)C(N)CC
InChIInChI=1S/C30H61NO3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(32)34-30(5,33)29(3,4)27(31)7-2/h27,33H,6-26,31H2,1-5H3
InChIKeyAWPHYHZQCHIJRX-UHFFFAOYSA-N
MW483.82 g/mol
LogP8.82
Rot. Bonds24

About (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate

(4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate (PubChem CID 174566425) has the molecular formula C30H61NO3 and a molecular weight of 483.82 g/mol. Its IUPAC name is (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate.

Molecular Properties

Compound Name(4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate
PubChem CID174566425
Molecular FormulaC30H61NO3
Molecular Weight483.82 g/mol
Exact Mass483.47
IUPAC Name(4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(O)C(C)(C)C(N)CC
InChIInChI=1S/C30H61NO3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(32)34-30(5,33)29(3,4)27(31)7-2/h27,33H,6-26,31H2,1-5H3
InChIKeyAWPHYHZQCHIJRX-UHFFFAOYSA-N
XLogP8.82
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.82
LogP ≤ 58.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1-diaminoethyl octadecanoate
CID 18692830
tert-butyl octacosanoate
CID 174872722
1-aminopropyl hexadecanoate
CID 87346245
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate
CID 87187360
potassium;2-aminopropan-2-yl tetradecanoate;hydride
CID 173096549
1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
ditert-butyl 2,3-di(octadecanoyloxy)butanedioate
CID 134237477
ditert-butyl (2R,3R)-2,3-di(octadecanoyloxy)butanedioate
CID 134237478

Frequently Asked Questions

What is the IUPAC name of (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate?
The IUPAC name of (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate (CID 174566425) is (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate.
What is the SMILES notation for (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate?
The canonical SMILES for (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)(O)C(C)(C)C(N)CC.
What is the InChIKey of (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate?
The InChIKey is AWPHYHZQCHIJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61NO3/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-28(32)34-30(5,33)29(3,4)27(31)7-2/h27,33H,6-26,31H2,1-5H3.
What are the key properties of (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate?
(4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate has a molecular weight of 483.82 g/mol, XLogP of 8.82, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-amino-2-hydroxy-3,3-dimethylhexan-2-yl) docosanoate is sourced from PubChem (CID 174566425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).