(6-hydroxy-5,5-dimethylhexyl)carbamic acid

C9H19NO3 — CID 90923983

IUPAC(6-hydroxy-5,5-dimethylhexyl)carbamic acid
SMILESCC(C)(CO)CCCCNC(=O)O
InChIInChI=1S/C9H19NO3/c1-9(2,7-11)5-3-4-6-10-8(12)13/h10-11H,3-7H2,1-2H3,(H,12,13)
InChIKeyJMWWLUJFLYGFPP-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.44
Rot. Bonds6

About (6-hydroxy-5,5-dimethylhexyl)carbamic acid

(6-hydroxy-5,5-dimethylhexyl)carbamic acid (PubChem CID 90923983) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (6-hydroxy-5,5-dimethylhexyl)carbamic acid.

Molecular Properties

Compound Name(6-hydroxy-5,5-dimethylhexyl)carbamic acid
PubChem CID90923983
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(6-hydroxy-5,5-dimethylhexyl)carbamic acid
SMILESCC(C)(CO)CCCCNC(=O)O
InChIInChI=1S/C9H19NO3/c1-9(2,7-11)5-3-4-6-10-8(12)13/h10-11H,3-7H2,1-2H3,(H,12,13)
InChIKeyJMWWLUJFLYGFPP-UHFFFAOYSA-N
XLogP1.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-hydroxy-N-(7-hydroxy-6,6-dimethylheptyl)-7,7-dimethyloctanamide
CID 91426047
6-[(6-hydroxy-5,5-dimethylhexyl)amino]-2,2-dimethylhexan-1-ol
CID 11572614
1-ethyl-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111470783
CID 162306513
CID 162306513
7-(6-hydroxy-5,5-dimethylhexoxy)-3,3-dimethylheptanoic acid
CID 22606779
1-(5-hydroxy-4,4-dimethylpentyl)-3-(4-methylphenyl)urea
CID 111472686
1-(5-hydroxy-4,4-dimethylpentyl)-3-(2-phenylethyl)urea
CID 11694780
butylcarbamic acid
CID 3026651
4-(methoxycarbonylamino)butylcarbamic acid
CID 139823188
butylcarbamic acid;zinc
CID 141049802
2,2-dimethyldecan-1-ol
CID 520069
1-(4,5-dimethyl-1,3-oxazol-2-yl)-3-(5-hydroxy-4,4-dimethylpentyl)urea
CID 111486789

Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-5,5-dimethylhexyl)carbamic acid?
The IUPAC name of (6-hydroxy-5,5-dimethylhexyl)carbamic acid (CID 90923983) is (6-hydroxy-5,5-dimethylhexyl)carbamic acid.
What is the SMILES notation for (6-hydroxy-5,5-dimethylhexyl)carbamic acid?
The canonical SMILES for (6-hydroxy-5,5-dimethylhexyl)carbamic acid is CC(C)(CO)CCCCNC(=O)O.
What is the InChIKey of (6-hydroxy-5,5-dimethylhexyl)carbamic acid?
The InChIKey is JMWWLUJFLYGFPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-9(2,7-11)5-3-4-6-10-8(12)13/h10-11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of (6-hydroxy-5,5-dimethylhexyl)carbamic acid?
(6-hydroxy-5,5-dimethylhexyl)carbamic acid has a molecular weight of 189.25 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-5,5-dimethylhexyl)carbamic acid is sourced from PubChem (CID 90923983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).