(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate

C9H18O4 — CID 150990744

IUPAC(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate
SMILESCC(C)(CO)CC(C)(C)OC(=O)O
InChIInChI=1S/C9H18O4/c1-8(2,6-10)5-9(3,4)13-7(11)12/h10H,5-6H2,1-4H3,(H,11,12)
InChIKeyLSBFRPPFYCNAQH-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.87
Rot. Bonds4

About (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate

(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate (PubChem CID 150990744) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate
PubChem CID150990744
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate
SMILESCC(C)(CO)CC(C)(C)OC(=O)O
InChIInChI=1S/C9H18O4/c1-8(2,6-10)5-9(3,4)13-7(11)12/h10H,5-6H2,1-4H3,(H,11,12)
InChIKeyLSBFRPPFYCNAQH-UHFFFAOYSA-N
XLogP1.87
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-dihydroxy-3-(3-hydroxy-2,2-dimethylpropyl)-2,2,5,5-tetramethylhexanoic acid
CID 90786319
(2-carboxyoxy-2-methylpropyl) acetate
CID 151546232
(5-hydroxy-2,4,4-trimethylpentan-2-yl)carbamic acid
CID 88951304
[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl] hydrogen carbonate
CID 88896989
1-O-(4-hydroxy-2,4-dimethylpentan-2-yl) 5-O-(3-hydroxy-2,2-dimethylpropyl) 2,2,4,4-tetramethylpentanedioate
CID 167260498
tert-butyl hydrogen carbonate;octane
CID 174792423
carboxy 2,3-dihydroxy-2-methylpropanoate
CID 168863408
2,4,4-trimethylpentan-2-yloxy hydrogen carbonate
CID 88797430
(4-acetyloxy-2,4-dimethylpentan-2-yl) acetate;methane
CID 161391637
2,2-dimethylpropane-1,3-diol;tetrakis(2-sulfanylacetic acid)
CID 23499730
2,2-dimethylpropan-1-ol;bis(prop-2-enoic acid)
CID 175907973
benzene;2,2-dimethylpropane-1,3-diol
CID 162098096

Frequently Asked Questions

What is the IUPAC name of (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate?
The IUPAC name of (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate (CID 150990744) is (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate.
What is the SMILES notation for (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate?
The canonical SMILES for (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate is CC(C)(CO)CC(C)(C)OC(=O)O.
What is the InChIKey of (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate?
The InChIKey is LSBFRPPFYCNAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-8(2,6-10)5-9(3,4)13-7(11)12/h10H,5-6H2,1-4H3,(H,11,12).
What are the key properties of (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate?
(5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate has a molecular weight of 190.24 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-hydroxy-2,4,4-trimethylpentan-2-yl) hydrogen carbonate is sourced from PubChem (CID 150990744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).