2,5,5-trimethyl-3-propan-2-ylheptan-3-ol

C13H28O — CID 156689537

IUPAC2,5,5-trimethyl-3-propan-2-ylheptan-3-ol
SMILESCCC(C)(C)CC(O)(C(C)C)C(C)C
InChIInChI=1S/C13H28O/c1-8-12(6,7)9-13(14,10(2)3)11(4)5/h10-11,14H,8-9H2,1-7H3
InChIKeyDDNCLMSZULMCKK-UHFFFAOYSA-N
MW200.37 g/mol
LogP3.86
Rot. Bonds5

About 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol

2,5,5-trimethyl-3-propan-2-ylheptan-3-ol (PubChem CID 156689537) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol.

Molecular Properties

Compound Name2,5,5-trimethyl-3-propan-2-ylheptan-3-ol
PubChem CID156689537
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name2,5,5-trimethyl-3-propan-2-ylheptan-3-ol
SMILESCCC(C)(C)CC(O)(C(C)C)C(C)C
InChIInChI=1S/C13H28O/c1-8-12(6,7)9-13(14,10(2)3)11(4)5/h10-11,14H,8-9H2,1-7H3
InChIKeyDDNCLMSZULMCKK-UHFFFAOYSA-N
XLogP3.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-fluoro-2,3,5,5-tetramethylheptane
CID 89233452
3-fluoro-2,5,5-trimethyl-3-(trifluoromethyl)heptane
CID 121371775
3,5,5-trimethylheptan-3-yl 2-methylpropanoate
CID 126669173
2,4,4,5-tetramethyl-N-(2,4,4-trimethylhexan-2-yl)hexan-2-amine
CID 126602658
5,5,7,7-tetramethylnonan-3-ol
CID 91489156
2-methylpentane-3,3-diol
CID 87103548
3-ethyl-2,4-dimethylpentane-2,3-diol
CID 23384901
3,5,5-trimethylheptan-3-yl propanoate
CID 126669172
methyl 3,5,5-trimethyl-3-propan-2-ylheptanoate
CID 89027208
4-(aminomethyl)-2,3,4-trimethylhexan-3-ol
CID 79127301
3,3-dimethylpentane;ethane;methanol
CID 144527462
1,1,1-trifluoro-3,3-dimethylpentane
CID 21014884

Frequently Asked Questions

What is the IUPAC name of 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol?
The IUPAC name of 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol (CID 156689537) is 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol.
What is the SMILES notation for 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol?
The canonical SMILES for 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol is CCC(C)(C)CC(O)(C(C)C)C(C)C.
What is the InChIKey of 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol?
The InChIKey is DDNCLMSZULMCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O/c1-8-12(6,7)9-13(14,10(2)3)11(4)5/h10-11,14H,8-9H2,1-7H3.
What are the key properties of 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol?
2,5,5-trimethyl-3-propan-2-ylheptan-3-ol has a molecular weight of 200.37 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-3-propan-2-ylheptan-3-ol is sourced from PubChem (CID 156689537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).