3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid

C12H25NO3 — CID 87317244

IUPAC3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid
SMILESCCC(O)CCN(C(=O)O)C(C)C(C)(C)C
InChIInChI=1S/C12H25NO3/c1-6-10(14)7-8-13(11(15)16)9(2)12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,15,16)
InChIKeyXUVFLTGYEVTYGM-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.56
Rot. Bonds5

About 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid

3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid (PubChem CID 87317244) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid.

Molecular Properties

Compound Name3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid
PubChem CID87317244
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid
SMILESCCC(O)CCN(C(=O)O)C(C)C(C)(C)C
InChIInChI=1S/C12H25NO3/c1-6-10(14)7-8-13(11(15)16)9(2)12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,15,16)
InChIKeyXUVFLTGYEVTYGM-UHFFFAOYSA-N
XLogP2.56
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[3,3-dimethylbutan-2-yl(methyl)amino]hexan-3-ol
CID 106802317
N-[(2S)-3,3-dimethylbutan-2-yl]-N-ethylacetamide
CID 126737316
tetradecane-3,6,9,12-tetrol
CID 57081340
undecane-3,6,9-triol
CID 57025994
tert-butyl N-ethyl-N-[(3R)-3-hydroxypentyl]carbamate
CID 89169679
2-fluoro-5-hydroxyheptanoic acid
CID 141415145
2-amino-N-(3-hydroxypentyl)-3,3-dimethylbutanamide
CID 115751041
(4S)-4-hydroxyhexanoic acid
CID 14057564
6-hydroxy-2,2-dimethyloctan-3-one
CID 79428610
2-[[(2R)-2,5-dihydroxyheptyl]-methylamino]acetic acid
CID 175832916
7-amino-6-methylheptan-3-ol
CID 87174577
bis(3,6-dihydroxyoctyl) carbonate
CID 146442796

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid?
The IUPAC name of 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid (CID 87317244) is 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid.
What is the SMILES notation for 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid?
The canonical SMILES for 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid is CCC(O)CCN(C(=O)O)C(C)C(C)(C)C.
What is the InChIKey of 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid?
The InChIKey is XUVFLTGYEVTYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-6-10(14)7-8-13(11(15)16)9(2)12(3,4)5/h9-10,14H,6-8H2,1-5H3,(H,15,16).
What are the key properties of 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid?
3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid has a molecular weight of 231.34 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutan-2-yl(3-hydroxypentyl)carbamic acid is sourced from PubChem (CID 87317244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).