3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol

C9H18O4 — CID 154094053

IUPAC3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol
SMILESCC1(CO)COCC(C)(CO)C1O
InChIInChI=1S/C9H18O4/c1-8(3-10)5-13-6-9(2,4-11)7(8)12/h7,10-12H,3-6H2,1-2H3
InChIKeyATOBWWFUKNQNAS-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.63
Rot. Bonds2

About 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol

3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol (PubChem CID 154094053) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol.

Molecular Properties

Compound Name3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol
PubChem CID154094053
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol
SMILESCC1(CO)COCC(C)(CO)C1O
InChIInChI=1S/C9H18O4/c1-8(3-10)5-13-6-9(2,4-11)7(8)12/h7,10-12H,3-6H2,1-2H3
InChIKeyATOBWWFUKNQNAS-UHFFFAOYSA-N
XLogP-0.63
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol?
The IUPAC name of 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol (CID 154094053) is 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol.
What is the SMILES notation for 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol?
The canonical SMILES for 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol is CC1(CO)COCC(C)(CO)C1O.
What is the InChIKey of 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol?
The InChIKey is ATOBWWFUKNQNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-8(3-10)5-13-6-9(2,4-11)7(8)12/h7,10-12H,3-6H2,1-2H3.
What are the key properties of 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol?
3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol has a molecular weight of 190.24 g/mol, XLogP of -0.63, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(hydroxymethyl)-3,5-dimethyloxan-4-ol is sourced from PubChem (CID 154094053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).