(3-hydroxy-2,2-dimethylpropyl) propyl carbonate

C9H18O4 — CID 18991113

IUPAC(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
SMILESCCCOC(=O)OCC(C)(C)CO
InChIInChI=1S/C9H18O4/c1-4-5-12-8(11)13-7-9(2,3)6-10/h10H,4-7H2,1-3H3
InChIKeyMJHXAWLOBFSAHS-UHFFFAOYSA-N
MW190.24 g/mol
LogP1.57
Rot. Bonds5

About (3-hydroxy-2,2-dimethylpropyl) propyl carbonate

(3-hydroxy-2,2-dimethylpropyl) propyl carbonate (PubChem CID 18991113) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) propyl carbonate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
PubChem CID18991113
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) propyl carbonate
SMILESCCCOC(=O)OCC(C)(C)CO
InChIInChI=1S/C9H18O4/c1-4-5-12-8(11)13-7-9(2,3)6-10/h10H,4-7H2,1-3H3
InChIKeyMJHXAWLOBFSAHS-UHFFFAOYSA-N
XLogP1.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxy-2,2-dimethylpropoxy)carbonyloxybutyl prop-2-enoate
CID 141231799
(3-hydroxy-2,2-dimethylpropyl) butanoate
CID 10654822
propan-1-ol;propyl 3,3,3-trifluoropropyl carbonate
CID 162162054
(3-hydroxy-2,2-dimethylpropyl) N-propylcarbamate
CID 54453185
chloromethyl propyl carbonate
CID 22595330
[(3R)-2,2,3,4,4,4-hexafluorobutyl] propyl carbonate
CID 99769633
propyl [3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] carbonate;tetramethylsilane
CID 91369761
dipropyl carbonate;dodecan-1-ol
CID 174718706
(3-hydroxy-2,2-dimethylpropyl) 4,4,4-trifluorobutanoate
CID 162710728
tert-butylperoxy propyl carbonate
CID 22326011
butyl 2,2,2-trichloroethyl carbonate
CID 6420663
cyclohexa-2,5-diene-1,4-dione;dipropyl carbonate
CID 174383205

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) propyl carbonate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) propyl carbonate (CID 18991113) is (3-hydroxy-2,2-dimethylpropyl) propyl carbonate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) propyl carbonate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) propyl carbonate is CCCOC(=O)OCC(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) propyl carbonate?
The InChIKey is MJHXAWLOBFSAHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-4-5-12-8(11)13-7-9(2,3)6-10/h10H,4-7H2,1-3H3.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) propyl carbonate?
(3-hydroxy-2,2-dimethylpropyl) propyl carbonate has a molecular weight of 190.24 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) propyl carbonate is sourced from PubChem (CID 18991113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).