azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate

C14H31NO3 — CID 87187360

IUPACazane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC(C)(C)C(C)(C)O.N
InChIInChI=1S/C14H28O3.H3N/c1-6-7-8-9-10-11-12(15)17-14(4,5)13(2,3)16;/h16H,6-11H2,1-5H3;1H3
InChIKeyAEGCLBDRGFBHFL-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.60
Rot. Bonds8

About azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate

azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate (PubChem CID 87187360) has the molecular formula C14H31NO3 and a molecular weight of 261.41 g/mol. Its IUPAC name is azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate.

Molecular Properties

Compound Nameazane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate
PubChem CID87187360
Molecular FormulaC14H31NO3
Molecular Weight261.41 g/mol
Exact Mass261.23
IUPAC Nameazane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate
SMILESCCCCCCCC(=O)OC(C)(C)C(C)(C)O.N
InChIInChI=1S/C14H28O3.H3N/c1-6-7-8-9-10-11-12(15)17-14(4,5)13(2,3)16;/h16H,6-11H2,1-5H3;1H3
InChIKeyAEGCLBDRGFBHFL-UHFFFAOYSA-N
XLogP3.60
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 ≤ 53.60
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

1,2-dihydroxypropan-2-yl tetradecanoate
CID 126666152
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
2-fluoropropan-2-yl hexadecanoate
CID 175252629
1,1-diaminoethyl octadecanoate
CID 18692830
1,2,3-trihydroxypropan-2-yl hexadecanoate
CID 87428580
tert-butyl heptanoate;dimethylphosphane
CID 175245603
(1-hydroxy-1-octadecanoyloxypentyl) octadecanoate
CID 175544901
tert-butyl 6-oxotetradecanoate
CID 134901927

Frequently Asked Questions

What is the IUPAC name of azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate?
The IUPAC name of azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate (CID 87187360) is azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate.
What is the SMILES notation for azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate?
The canonical SMILES for azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate is CCCCCCCC(=O)OC(C)(C)C(C)(C)O.N.
What is the InChIKey of azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate?
The InChIKey is AEGCLBDRGFBHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3.H3N/c1-6-7-8-9-10-11-12(15)17-14(4,5)13(2,3)16;/h16H,6-11H2,1-5H3;1H3.
What are the key properties of azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate?
azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate has a molecular weight of 261.41 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for azane;(3-hydroxy-2,3-dimethylbutan-2-yl) octanoate is sourced from PubChem (CID 87187360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).