2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol

C14H32O4 — CID 87279877

IUPAC2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol
SMILESCC(C)(CO)CO.CCCCC(C)C(O)(O)CC
InChIInChI=1S/C9H20O2.C5H12O2/c1-4-6-7-8(3)9(10,11)5-2;1-5(2,3-6)4-7/h8,10-11H,4-7H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyOCEIPRWOIMOFHF-UHFFFAOYSA-N
MW264.41 g/mol
LogP1.90
Rot. Bonds7

About 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol

2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol (PubChem CID 87279877) has the molecular formula C14H32O4 and a molecular weight of 264.41 g/mol. Its IUPAC name is 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol.

Molecular Properties

Compound Name2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol
PubChem CID87279877
Molecular FormulaC14H32O4
Molecular Weight264.41 g/mol
Exact Mass264.23
IUPAC Name2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol
SMILESCC(C)(CO)CO.CCCCC(C)C(O)(O)CC
InChIInChI=1S/C9H20O2.C5H12O2/c1-4-6-7-8(3)9(10,11)5-2;1-5(2,3-6)4-7/h8,10-11H,4-7H2,1-3H3;6-7H,3-4H2,1-2H3
InChIKeyOCEIPRWOIMOFHF-UHFFFAOYSA-N
XLogP1.90
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 51.90
H-Bond Donors ≤ 54
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

4-methyldodecane-3,3-diol
CID 152575890
3-ethyl-2,3,4-trimethyloctane
CID 57491124
3-hydroxy-3,4-dimethyloctan-2-one
CID 87291825
3,3-dimethylpentane;2-methylhexane
CID 158289309
2,2-dimethylpropane-1,3-diol;propan-2-ol
CID 174928286
2-heptadecan-2-yl-2-(hydroxymethyl)propane-1,3-diol
CID 175092551
3-ethyl-4-methyldodecan-3-ol
CID 173066950
4-ethyl-3,3,4,5-tetramethylnonane
CID 123665887
2-amino-3-methylheptadecan-2-ol
CID 88695872
3,4-dimethylnonane-3,5-diol
CID 57165420
potassium 2,2,3-trimethylheptanoate
CID 175224943
(3R,5R)-2,3-dimethylnonane-2,5-diol
CID 10465096

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol?
The IUPAC name of 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol (CID 87279877) is 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol.
What is the SMILES notation for 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol?
The canonical SMILES for 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol is CC(C)(CO)CO.CCCCC(C)C(O)(O)CC.
What is the InChIKey of 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol?
The InChIKey is OCEIPRWOIMOFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2.C5H12O2/c1-4-6-7-8(3)9(10,11)5-2;1-5(2,3-6)4-7/h8,10-11H,4-7H2,1-3H3;6-7H,3-4H2,1-2H3.
What are the key properties of 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol?
2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol has a molecular weight of 264.41 g/mol, XLogP of 1.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropane-1,3-diol;4-methyloctane-3,3-diol is sourced from PubChem (CID 87279877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).