(2S)-3,3-di(propan-2-yloxy)propane-1,2-diol

C9H20O4 — CID 101417396

IUPAC(2S)-3,3-di(propan-2-yloxy)propane-1,2-diol
SMILESCC(C)OC(OC(C)C)[C@@H](O)CO
InChIInChI=1S/C9H20O4/c1-6(2)12-9(8(11)5-10)13-7(3)4/h6-11H,5H2,1-4H3/t8-/m0/s1
InChIKeyWLRBYVHTNGFTPP-QMMMGPOBSA-N
MW192.25 g/mol
LogP0.52
Rot. Bonds6

About (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol

(2S)-3,3-di(propan-2-yloxy)propane-1,2-diol (PubChem CID 101417396) has the molecular formula C9H20O4 and a molecular weight of 192.25 g/mol. Its IUPAC name is (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3,3-di(propan-2-yloxy)propane-1,2-diol
PubChem CID101417396
Molecular FormulaC9H20O4
Molecular Weight192.25 g/mol
Exact Mass192.14
IUPAC Name(2S)-3,3-di(propan-2-yloxy)propane-1,2-diol
SMILESCC(C)OC(OC(C)C)[C@@H](O)CO
InChIInChI=1S/C9H20O4/c1-6(2)12-9(8(11)5-10)13-7(3)4/h6-11H,5H2,1-4H3/t8-/m0/s1
InChIKeyWLRBYVHTNGFTPP-QMMMGPOBSA-N
XLogP0.52
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.25
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Tripropylene glycol n-butyl ether
CID 60196418
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CID 95269
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CID 21678816
1-(1,3-Dioxolan-2-yl)ethane-1,2-diol
CID 13876955
Coruscol A
CID 21606535
3,3-Diethoxy-1,2-propanediol
CID 542749
1,1-Diethoxy-2-propanol
CID 13601575
1-[2-(1-Hydroxypropoxy)propoxy]propan-1-ol
CID 22833317
(R)-(-)-2-((RS)-1-Ethoxyethoxy)-1-propanol
CID 400539
[(2R,4R)-2-Methyl-1,3-dioxolan-4-yl]methanol
CID 12832915
1,3-Dioxolane-4-methanol, 2-ethyl-
CID 546241
2-(3,3-Diethoxypropoxy)ethan-1-ol
CID 13183693

Frequently Asked Questions

What is the IUPAC name of (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol?
The IUPAC name of (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol (CID 101417396) is (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol.
What is the SMILES notation for (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol?
The canonical SMILES for (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol is CC(C)OC(OC(C)C)[C@@H](O)CO.
What is the InChIKey of (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol?
The InChIKey is WLRBYVHTNGFTPP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H20O4/c1-6(2)12-9(8(11)5-10)13-7(3)4/h6-11H,5H2,1-4H3/t8-/m0/s1.
What are the key properties of (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol?
(2S)-3,3-di(propan-2-yloxy)propane-1,2-diol has a molecular weight of 192.25 g/mol, XLogP of 0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3,3-di(propan-2-yloxy)propane-1,2-diol is sourced from PubChem (CID 101417396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).