(1-hydroxy-2-methylheptan-2-yl)carbamic acid

C9H19NO3 — CID 122585217

IUPAC(1-hydroxy-2-methylheptan-2-yl)carbamic acid
SMILESCCCCCC(C)(CO)NC(=O)O
InChIInChI=1S/C9H19NO3/c1-3-4-5-6-9(2,7-11)10-8(12)13/h10-11H,3-7H2,1-2H3,(H,12,13)
InChIKeyJWLWWGZJRBFNLH-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.59
Rot. Bonds6

About (1-hydroxy-2-methylheptan-2-yl)carbamic acid

(1-hydroxy-2-methylheptan-2-yl)carbamic acid (PubChem CID 122585217) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (1-hydroxy-2-methylheptan-2-yl)carbamic acid.

Molecular Properties

Compound Name(1-hydroxy-2-methylheptan-2-yl)carbamic acid
PubChem CID122585217
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(1-hydroxy-2-methylheptan-2-yl)carbamic acid
SMILESCCCCCC(C)(CO)NC(=O)O
InChIInChI=1S/C9H19NO3/c1-3-4-5-6-9(2,7-11)10-8(12)13/h10-11H,3-7H2,1-2H3,(H,12,13)
InChIKeyJWLWWGZJRBFNLH-UHFFFAOYSA-N
XLogP1.59
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 ≤ 51.59
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

[(2R)-1-hydroxy-2-methylheptan-2-yl]carbamic acid
CID 122585214
N-(1-hydroxy-2-methylpentan-2-yl)acetamide
CID 131204688
3-methyl-3-(methylamino)octanoic acid
CID 80558530
tert-butyl N-(4-methylnonan-4-yl)carbamate
CID 130223651
2,2,2-trifluoro-N-(7-methylheptadecan-7-yl)acetamide
CID 91752756
[(2R)-4-(3-chloro-5-fluoro-4-pentoxyphenyl)-1-hydroxy-2-methylbutan-2-yl]carbamic acid
CID 141102811
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
3-methyl-3-(propylamino)octanoic acid
CID 80558615
2-hexyl-2,3-dihydroxy-3-methylbutanedioic acid
CID 177472365
4-hydroxy-4-methyl-3-oxononanoic acid
CID 87314899
[(2R)-1-hydroxy-4-(4-hydroxyphenyl)-2-methylbutan-2-yl]carbamic acid
CID 68992190
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2-methylheptan-2-yl)carbamic acid?
The IUPAC name of (1-hydroxy-2-methylheptan-2-yl)carbamic acid (CID 122585217) is (1-hydroxy-2-methylheptan-2-yl)carbamic acid.
What is the SMILES notation for (1-hydroxy-2-methylheptan-2-yl)carbamic acid?
The canonical SMILES for (1-hydroxy-2-methylheptan-2-yl)carbamic acid is CCCCCC(C)(CO)NC(=O)O.
What is the InChIKey of (1-hydroxy-2-methylheptan-2-yl)carbamic acid?
The InChIKey is JWLWWGZJRBFNLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-3-4-5-6-9(2,7-11)10-8(12)13/h10-11H,3-7H2,1-2H3,(H,12,13).
What are the key properties of (1-hydroxy-2-methylheptan-2-yl)carbamic acid?
(1-hydroxy-2-methylheptan-2-yl)carbamic acid has a molecular weight of 189.25 g/mol, XLogP of 1.59, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2-methylheptan-2-yl)carbamic acid is sourced from PubChem (CID 122585217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).