di(hexan-3-yl)carbamic acid

C13H27NO2 — CID 88787380

IUPACdi(hexan-3-yl)carbamic acid
SMILESCCCC(CC)N(C(=O)O)C(CC)CCC
InChIInChI=1S/C13H27NO2/c1-5-9-11(7-3)14(13(15)16)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3,(H,15,16)
InChIKeyTVOFNKHXPBBNNA-UHFFFAOYSA-N
MW229.36 g/mol
LogP4.12
Rot. Bonds8

About di(hexan-3-yl)carbamic acid

di(hexan-3-yl)carbamic acid (PubChem CID 88787380) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is di(hexan-3-yl)carbamic acid.

Molecular Properties

Compound Namedi(hexan-3-yl)carbamic acid
PubChem CID88787380
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namedi(hexan-3-yl)carbamic acid
SMILESCCCC(CC)N(C(=O)O)C(CC)CCC
InChIInChI=1S/C13H27NO2/c1-5-9-11(7-3)14(13(15)16)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3,(H,15,16)
InChIKeyTVOFNKHXPBBNNA-UHFFFAOYSA-N
XLogP4.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N,N-di(heptan-4-yl)butanamide
CID 89281674
3-(dimethylamino)hexanoic acid
CID 64527574
N-hexan-3-yl-N-oxidohydroxylamine
CID 163692081
methyl 2-[[(3R)-hexan-3-yl]-methylamino]acetate
CID 90862212
ethanethiol;ethene;formaldehyde;N-hexan-3-yl-N-methylacetamide
CID 143678118
2-[cyclopropyl(heptan-3-yl)amino]acetic acid
CID 65058172
N-heptan-4-yl-N-pentan-2-ylbutanamide
CID 89281529
2-ethylpentanoic acid
CID 158993232
2-ethylpentanoic acid
CID 30020
[hexan-3-yl(methyl)amino]methanesulfonic acid
CID 89376589
2-[carboxymethyl(heptan-3-yl)amino]acetic acid
CID 65065837
butane-1,1-diol;carbonic acid
CID 88634618

Frequently Asked Questions

What is the IUPAC name of di(hexan-3-yl)carbamic acid?
The IUPAC name of di(hexan-3-yl)carbamic acid (CID 88787380) is di(hexan-3-yl)carbamic acid.
What is the SMILES notation for di(hexan-3-yl)carbamic acid?
The canonical SMILES for di(hexan-3-yl)carbamic acid is CCCC(CC)N(C(=O)O)C(CC)CCC.
What is the InChIKey of di(hexan-3-yl)carbamic acid?
The InChIKey is TVOFNKHXPBBNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-5-9-11(7-3)14(13(15)16)12(8-4)10-6-2/h11-12H,5-10H2,1-4H3,(H,15,16).
What are the key properties of di(hexan-3-yl)carbamic acid?
di(hexan-3-yl)carbamic acid has a molecular weight of 229.36 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(hexan-3-yl)carbamic acid is sourced from PubChem (CID 88787380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).