(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate

C19H39NO3 — CID 134314155

IUPAC(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate
SMILESCC(=O)OC(CC(C)(C)N)C(C)(C)C(C)(C)CC(O)C(C)(C)C
InChIInChI=1S/C19H39NO3/c1-13(21)23-15(12-18(7,8)20)19(9,10)17(5,6)11-14(22)16(2,3)4/h14-15,22H,11-12,20H2,1-10H3
InChIKeyMHCFQJRTIPCUHZ-UHFFFAOYSA-N
MW329.53 g/mol
LogP3.89
Rot. Bonds7

About (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate

(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate (PubChem CID 134314155) has the molecular formula C19H39NO3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate.

Molecular Properties

Compound Name(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate
PubChem CID134314155
Molecular FormulaC19H39NO3
Molecular Weight329.53 g/mol
Exact Mass329.29
IUPAC Name(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate
SMILESCC(=O)OC(CC(C)(C)N)C(C)(C)C(C)(C)CC(O)C(C)(C)C
InChIInChI=1S/C19H39NO3/c1-13(21)23-15(12-18(7,8)20)19(9,10)17(5,6)11-14(22)16(2,3)4/h14-15,22H,11-12,20H2,1-10H3
InChIKeyMHCFQJRTIPCUHZ-UHFFFAOYSA-N
XLogP3.89
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[8-acetyloxy-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethylundecan-4-yl]oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 138526306
[(8S)-2-(2-hydroxy-3,3-dimethylbutyl)-2,3,3,6,6,7,7,10,10-nonamethyl-8-(2-oxopyrrolidin-1-yl)undecan-4-yl] acetate
CID 143884933
(5-amino-2,2,5-trimethylhexan-3-yl) carbamate
CID 150297531
[(3S,4S)-4,6,6-trihydroxy-4-methylhexan-3-yl] acetate
CID 5287445
[(2R)-2-hydroxy-3,3-dimethylbutyl] carbamate
CID 175027230
(2-amino-1,3-dihydroxy-2-methylpropyl) acetate
CID 162366681
(5-acetyloxy-6,6-dimethylheptyl) acetate
CID 15812151
[(4R)-4-acetyloxy-2,2,5,5-tetramethylhexan-3-yl] acetate
CID 88576359
(2-hydroxy-2-methylhexan-3-yl) acetate
CID 140977252
[3-(9-acetyloxy-6-hydroxy-2,2,4,4,5,5,7,7,8,8,11,11-dodecamethyldodecan-3-yl)oxy-2-hydroxypropyl] 2-methylprop-2-enoate
CID 123702546
(17-amino-3,6,6,7,10,10-hexaethyl-13-formamido-9-hydroxy-3,7,11,11,14,14,15,15,18,18-decamethylnonadecan-5-yl) acetate
CID 90761886
[(2S,3S)-3-acetyloxy-2-hydroxy-2-methylbutyl] acetate
CID 134934783

Frequently Asked Questions

What is the IUPAC name of (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate?
The IUPAC name of (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate (CID 134314155) is (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate.
What is the SMILES notation for (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate?
The canonical SMILES for (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate is CC(=O)OC(CC(C)(C)N)C(C)(C)C(C)(C)CC(O)C(C)(C)C.
What is the InChIKey of (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate?
The InChIKey is MHCFQJRTIPCUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39NO3/c1-13(21)23-15(12-18(7,8)20)19(9,10)17(5,6)11-14(22)16(2,3)4/h14-15,22H,11-12,20H2,1-10H3.
What are the key properties of (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate?
(2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate has a molecular weight of 329.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-8-hydroxy-2,5,5,6,6,9,9-heptamethyldecan-4-yl) acetate is sourced from PubChem (CID 134314155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).