2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol

C13H30O4 — CID 88709547

IUPAC2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol
SMILESCC(O)CC(C)(C)O.CCCC(C)(CO)CO
InChIInChI=1S/C7H16O2.C6H14O2/c1-3-4-7(2,5-8)6-9;1-5(7)4-6(2,3)8/h8-9H,3-6H2,1-2H3;5,7-8H,4H2,1-3H3
InChIKeyYFWWIUWHIGEMDN-UHFFFAOYSA-N
MW250.38 g/mol
LogP1.31
Rot. Bonds6

About 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol

2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol (PubChem CID 88709547) has the molecular formula C13H30O4 and a molecular weight of 250.38 g/mol. Its IUPAC name is 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol
PubChem CID88709547
Molecular FormulaC13H30O4
Molecular Weight250.38 g/mol
Exact Mass250.21
IUPAC Name2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol
SMILESCC(O)CC(C)(C)O.CCCC(C)(CO)CO
InChIInChI=1S/C7H16O2.C6H14O2/c1-3-4-7(2,5-8)6-9;1-5(7)4-6(2,3)8/h8-9H,3-6H2,1-2H3;5,7-8H,4H2,1-3H3
InChIKeyYFWWIUWHIGEMDN-UHFFFAOYSA-N
XLogP1.31
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylpentane-2,4-diol
CID 7870
2-ethyl-2-methylpentane-1,4-diol
CID 57298661
ethoxyethane;2-methylpentane-2,4-diol
CID 19391902
1-butoxybutane;2-methylpentane-2,4-diol
CID 19966802
3-methyl-3-propylhexane-1,1-diol
CID 88855080
butane;4-chloro-4-methylpentan-2-ol
CID 173456438
2-(chloromethyl)-2-methylpentan-1-ol
CID 55303877
2-methyl-2-propylpentane-1,5-diol
CID 18956838
4-methylheptane-2,4,6-triol
CID 90439710
2-methyl-2-[[methyl(2-methylpropyl)amino]methyl]pentan-1-ol
CID 62271469
2-methyl-2-[2-(2-methylpropoxy)ethyl]pentan-1-ol
CID 106459431
2-methyl-2-propyldecan-1-ol
CID 66025468

Frequently Asked Questions

What is the IUPAC name of 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol?
The IUPAC name of 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol (CID 88709547) is 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol?
The canonical SMILES for 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol is CC(O)CC(C)(C)O.CCCC(C)(CO)CO.
What is the InChIKey of 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol?
The InChIKey is YFWWIUWHIGEMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2.C6H14O2/c1-3-4-7(2,5-8)6-9;1-5(7)4-6(2,3)8/h8-9H,3-6H2,1-2H3;5,7-8H,4H2,1-3H3.
What are the key properties of 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol?
2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol has a molecular weight of 250.38 g/mol, XLogP of 1.31, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentane-2,4-diol;2-methyl-2-propylpropane-1,3-diol is sourced from PubChem (CID 88709547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).