(4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate

C13H26O4 — CID 18314287

IUPAC(4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate
SMILESCCCCC(CC)C(OC(=O)OO)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-6-8-9-10(7-2)11(13(3,4)5)16-12(14)17-15/h10-11,15H,6-9H2,1-5H3
InChIKeyYWHMJMBYBJBHKE-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.24
Rot. Bonds6

About (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate

(4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate (PubChem CID 18314287) has the molecular formula C13H26O4 and a molecular weight of 246.35 g/mol. Its IUPAC name is (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate.

Molecular Properties

Compound Name(4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate
PubChem CID18314287
Molecular FormulaC13H26O4
Molecular Weight246.35 g/mol
Exact Mass246.18
IUPAC Name(4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate
SMILESCCCCC(CC)C(OC(=O)OO)C(C)(C)C
InChIInChI=1S/C13H26O4/c1-6-8-9-10(7-2)11(13(3,4)5)16-12(14)17-15/h10-11,15H,6-9H2,1-5H3
InChIKeyYWHMJMBYBJBHKE-UHFFFAOYSA-N
XLogP4.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(4-ethyl-2,2-dimethyloctan-3-yl)peroxy hydrogen carbonate
CID 87238700
diheptan-3-yl carbonate
CID 87131933
ethyl 3-ethyl-2-methylheptanoate
CID 144913747
3-ethyl-2-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]heptanoic acid
CID 170564896
3-ethyl-2-heptan-3-ylheptan-1-ol
CID 170847817
N-(6-ethyldecan-5-yl)acetamide
CID 88504383
2,2-dimethylheptan-3-yl carbamate
CID 175434709
2-hydroxy-3-octadecylhexatriacontaneperoxoic acid
CID 175176726
ethane;(3R)-3-ethyl-2-methylheptane
CID 166461427
5,7-diethylundecan-6-ol
CID 89253066
4-ethyl-2,2-dimethyl-3-(nitrosomethyl)octane
CID 146258320
bis(2,2-dimethylheptan-3-yl) hexanedioate
CID 10222539

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate?
The IUPAC name of (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate (CID 18314287) is (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate.
What is the SMILES notation for (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate?
The canonical SMILES for (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate is CCCCC(CC)C(OC(=O)OO)C(C)(C)C.
What is the InChIKey of (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate?
The InChIKey is YWHMJMBYBJBHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O4/c1-6-8-9-10(7-2)11(13(3,4)5)16-12(14)17-15/h10-11,15H,6-9H2,1-5H3.
What are the key properties of (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate?
(4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate has a molecular weight of 246.35 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,2-dimethyloctan-3-yl) hydroxy carbonate is sourced from PubChem (CID 18314287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).