azane;2-hydroxypropyl 2,2,3-trimethyloctanoate

C14H31NO3 — CID 175168571

IUPACazane;2-hydroxypropyl 2,2,3-trimethyloctanoate
SMILESCCCCCC(C)C(C)(C)C(=O)OCC(C)O.N
InChIInChI=1S/C14H28O3.H3N/c1-6-7-8-9-11(2)14(4,5)13(16)17-10-12(3)15;/h11-12,15H,6-10H2,1-5H3;1H3
InChIKeyQVADTJYAAFRWJY-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.32
Rot. Bonds8

About azane;2-hydroxypropyl 2,2,3-trimethyloctanoate

azane;2-hydroxypropyl 2,2,3-trimethyloctanoate (PubChem CID 175168571) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is azane;2-hydroxypropyl 2,2,3-trimethyloctanoate.

Molecular Properties

Compound Nameazane;2-hydroxypropyl 2,2,3-trimethyloctanoate
PubChem CID175168571
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Nameazane;2-hydroxypropyl 2,2,3-trimethyloctanoate
SMILESCCCCCC(C)C(C)(C)C(=O)OCC(C)O.N
InChIInChI=1S/C14H28O3.H3N/c1-6-7-8-9-11(2)14(4,5)13(16)17-10-12(3)15;/h11-12,15H,6-10H2,1-5H3;1H3
InChIKeyQVADTJYAAFRWJY-UHFFFAOYSA-N
XLogP3.32
TPSA81.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2,2,3-trimethylhexadecanoate
CID 87793421
methyl 2,2,3-trimethylheptanoate
CID 87200659
N,N-dibutylbutan-1-amine;2-hydroxypropyl 2,2-dimethylpropanoate
CID 87633887
6-O-decyl 1-O-dodecyl 2,2,3-trimethylhexanedioate
CID 3023049
16-methylheptadecyl 2,2,3-trimethylhexanoate
CID 19704601
2-hydroxypropyl 2-hydroxy-2,3-dimethylpentanoate
CID 90020250
[(2R)-2-hydroxypropyl] (2R)-2-ethylhexanoate
CID 93482323
2-hydroxypropyl 3-hydroxy-2-tetradecyloctadecanoate
CID 174705074
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793
ethyl 3-butyl-2,2-dimethyloctanoate
CID 170228697
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019

Frequently Asked Questions

What is the IUPAC name of azane;2-hydroxypropyl 2,2,3-trimethyloctanoate?
The IUPAC name of azane;2-hydroxypropyl 2,2,3-trimethyloctanoate (CID 175168571) is azane;2-hydroxypropyl 2,2,3-trimethyloctanoate.
What is the SMILES notation for azane;2-hydroxypropyl 2,2,3-trimethyloctanoate?
The canonical SMILES for azane;2-hydroxypropyl 2,2,3-trimethyloctanoate is CCCCCC(C)C(C)(C)C(=O)OCC(C)O.N.
What is the InChIKey of azane;2-hydroxypropyl 2,2,3-trimethyloctanoate?
The InChIKey is QVADTJYAAFRWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3.H3N/c1-6-7-8-9-11(2)14(4,5)13(16)17-10-12(3)15;/h11-12,15H,6-10H2,1-5H3;1H3.
What are the key properties of azane;2-hydroxypropyl 2,2,3-trimethyloctanoate?
azane;2-hydroxypropyl 2,2,3-trimethyloctanoate has a molecular weight of 261.41 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;2-hydroxypropyl 2,2,3-trimethyloctanoate is sourced from PubChem (CID 175168571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).