(2-hydroxy-2-methylheptan-3-yl)carbamic acid

C9H19NO3 — CID 90115591

IUPAC(2-hydroxy-2-methylheptan-3-yl)carbamic acid
SMILESCCCCC(NC(=O)O)C(C)(C)O
InChIInChI=1S/C9H19NO3/c1-4-5-6-7(9(2,3)13)10-8(11)12/h7,10,13H,4-6H2,1-3H3,(H,11,12)
InChIKeyHKIUNRFXLHKYMU-UHFFFAOYSA-N
MW189.25 g/mol
LogP1.58
Rot. Bonds5

About (2-hydroxy-2-methylheptan-3-yl)carbamic acid

(2-hydroxy-2-methylheptan-3-yl)carbamic acid (PubChem CID 90115591) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is (2-hydroxy-2-methylheptan-3-yl)carbamic acid.

Molecular Properties

Compound Name(2-hydroxy-2-methylheptan-3-yl)carbamic acid
PubChem CID90115591
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name(2-hydroxy-2-methylheptan-3-yl)carbamic acid
SMILESCCCCC(NC(=O)O)C(C)(C)O
InChIInChI=1S/C9H19NO3/c1-4-5-6-7(9(2,3)13)10-8(11)12/h7,10,13H,4-6H2,1-3H3,(H,11,12)
InChIKeyHKIUNRFXLHKYMU-UHFFFAOYSA-N
XLogP1.58
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The IUPAC name of (2-hydroxy-2-methylheptan-3-yl)carbamic acid (CID 90115591) is (2-hydroxy-2-methylheptan-3-yl)carbamic acid.
What is the SMILES notation for (2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The canonical SMILES for (2-hydroxy-2-methylheptan-3-yl)carbamic acid is CCCCC(NC(=O)O)C(C)(C)O.
What is the InChIKey of (2-hydroxy-2-methylheptan-3-yl)carbamic acid?
The InChIKey is HKIUNRFXLHKYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3/c1-4-5-6-7(9(2,3)13)10-8(11)12/h7,10,13H,4-6H2,1-3H3,(H,11,12).
What are the key properties of (2-hydroxy-2-methylheptan-3-yl)carbamic acid?
(2-hydroxy-2-methylheptan-3-yl)carbamic acid has a molecular weight of 189.25 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylheptan-3-yl)carbamic acid is sourced from PubChem (CID 90115591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).