ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid

C13H29NO3 — CID 143718953

IUPACethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid
SMILESCC.CCCCCCCC(C)(CO)NC(=O)O
InChIInChI=1S/C11H23NO3.C2H6/c1-3-4-5-6-7-8-11(2,9-13)12-10(14)15;1-2/h12-13H,3-9H2,1-2H3,(H,14,15);1-2H3
InChIKeyXZRPIDNVRBXUPV-UHFFFAOYSA-N
MW247.38 g/mol
LogP3.39
Rot. Bonds8

About ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid

ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid (PubChem CID 143718953) has the molecular formula C13H29NO3 and a molecular weight of 247.38 g/mol. Its IUPAC name is ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid.

Molecular Properties

Compound Nameethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid
PubChem CID143718953
Molecular FormulaC13H29NO3
Molecular Weight247.38 g/mol
Exact Mass247.21
IUPAC Nameethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid
SMILESCC.CCCCCCCC(C)(CO)NC(=O)O
InChIInChI=1S/C11H23NO3.C2H6/c1-3-4-5-6-7-8-11(2,9-13)12-10(14)15;1-2/h12-13H,3-9H2,1-2H3,(H,14,15);1-2H3
InChIKeyXZRPIDNVRBXUPV-UHFFFAOYSA-N
XLogP3.39
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.38
LogP ≤ 53.39
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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Frequently Asked Questions

What is the IUPAC name of ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid?
The IUPAC name of ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid (CID 143718953) is ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid.
What is the SMILES notation for ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid?
The canonical SMILES for ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid is CC.CCCCCCCC(C)(CO)NC(=O)O.
What is the InChIKey of ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid?
The InChIKey is XZRPIDNVRBXUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO3.C2H6/c1-3-4-5-6-7-8-11(2,9-13)12-10(14)15;1-2/h12-13H,3-9H2,1-2H3,(H,14,15);1-2H3.
What are the key properties of ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid?
ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid has a molecular weight of 247.38 g/mol, XLogP of 3.39, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1-hydroxy-2-methylnonan-2-yl)carbamic acid is sourced from PubChem (CID 143718953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).