(4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid

C17H35NO2 — CID 175357745

IUPAC(4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid
SMILESCCC(C)(CC)N(C(=O)O)C(C)(CC)C(C)(CC)CC
InChIInChI=1S/C17H35NO2/c1-9-15(6,10-2)17(8,13-5)18(14(19)20)16(7,11-3)12-4/h9-13H2,1-8H3,(H,19,20)
InChIKeyWMGFAOHODCWULC-UHFFFAOYSA-N
MW285.47 g/mol
LogP5.54
Rot. Bonds8

About (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid

(4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid (PubChem CID 175357745) has the molecular formula C17H35NO2 and a molecular weight of 285.47 g/mol. Its IUPAC name is (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid.

Molecular Properties

Compound Name(4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid
PubChem CID175357745
Molecular FormulaC17H35NO2
Molecular Weight285.47 g/mol
Exact Mass285.27
IUPAC Name(4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid
SMILESCCC(C)(CC)N(C(=O)O)C(C)(CC)C(C)(CC)CC
InChIInChI=1S/C17H35NO2/c1-9-15(6,10-2)17(8,13-5)18(14(19)20)16(7,11-3)12-4/h9-13H2,1-8H3,(H,19,20)
InChIKeyWMGFAOHODCWULC-UHFFFAOYSA-N
XLogP5.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid?
The IUPAC name of (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid (CID 175357745) is (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid.
What is the SMILES notation for (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid?
The canonical SMILES for (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid is CCC(C)(CC)N(C(=O)O)C(C)(CC)C(C)(CC)CC.
What is the InChIKey of (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid?
The InChIKey is WMGFAOHODCWULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2/c1-9-15(6,10-2)17(8,13-5)18(14(19)20)16(7,11-3)12-4/h9-13H2,1-8H3,(H,19,20).
What are the key properties of (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid?
(4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid has a molecular weight of 285.47 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3,4-dimethylhexan-3-yl)-(3-methylpentan-3-yl)carbamic acid is sourced from PubChem (CID 175357745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).