1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol

C13H28O2 — CID 142712581

IUPAC1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol
SMILESCCC(C)CC(C)C(C)(C)OCC(C)O
InChIInChI=1S/C13H28O2/c1-7-10(2)8-11(3)13(5,6)15-9-12(4)14/h10-12,14H,7-9H2,1-6H3
InChIKeyZCIMJVYRWSBKEW-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.23
Rot. Bonds7

About 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol

1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol (PubChem CID 142712581) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol.

Molecular Properties

Compound Name1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol
PubChem CID142712581
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol
SMILESCCC(C)CC(C)C(C)(C)OCC(C)O
InChIInChI=1S/C13H28O2/c1-7-10(2)8-11(3)13(5,6)15-9-12(4)14/h10-12,14H,7-9H2,1-6H3
InChIKeyZCIMJVYRWSBKEW-UHFFFAOYSA-N
XLogP3.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,3-dimethylpentan-2-yloxy)propan-2-ol
CID 142712435
2-ethoxy-2,5-dimethylheptan-3-ol
CID 116713772
(4S)-1-hydroperoxy-2-(hydroperoxymethyl)-4-methylhexane
CID 59874861
(5S)-2,2,5-trimethylheptan-3-ol
CID 91117012
3-(methylamino)-1-(2,3,5-trimethylhexan-2-yloxy)butan-2-ol
CID 123789565
[2,3-dimethyl-3-(2-methylbutoxy)butyl] 3-methylpentan-3-yl carbonate
CID 130221024
2-hydroperoxy-4-methylhexane
CID 174465795
1-(2,5-dimethylhexan-2-yloxy)propan-2-ol
CID 142712433
(3S)-1-amino-3-methylpentan-1-ol
CID 89066496
3,4,5,6,8-pentamethyldecane
CID 123810037
4,4,6-trimethyloctan-2-ol
CID 64717881
3,3-diethyl-6-methyloctan-4-ol
CID 156689721

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol?
The IUPAC name of 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol (CID 142712581) is 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol.
What is the SMILES notation for 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol?
The canonical SMILES for 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol is CCC(C)CC(C)C(C)(C)OCC(C)O.
What is the InChIKey of 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol?
The InChIKey is ZCIMJVYRWSBKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-7-10(2)8-11(3)13(5,6)15-9-12(4)14/h10-12,14H,7-9H2,1-6H3.
What are the key properties of 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol?
1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol has a molecular weight of 216.36 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,5-trimethylheptan-2-yloxy)propan-2-ol is sourced from PubChem (CID 142712581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).