4,5,5-trimethyl-2-propylhexan-1-ol

C12H26O — CID 156689445

IUPAC4,5,5-trimethyl-2-propylhexan-1-ol
SMILESCCCC(CO)CC(C)C(C)(C)C
InChIInChI=1S/C12H26O/c1-6-7-11(9-13)8-10(2)12(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyWEWRONNHKKDJIP-UHFFFAOYSA-N
MW186.34 g/mol
LogP3.47
Rot. Bonds5

About 4,5,5-trimethyl-2-propylhexan-1-ol

4,5,5-trimethyl-2-propylhexan-1-ol (PubChem CID 156689445) has the molecular formula C12H26O and a molecular weight of 186.34 g/mol. Its IUPAC name is 4,5,5-trimethyl-2-propylhexan-1-ol.

Molecular Properties

Compound Name4,5,5-trimethyl-2-propylhexan-1-ol
PubChem CID156689445
Molecular FormulaC12H26O
Molecular Weight186.34 g/mol
Exact Mass186.20
IUPAC Name4,5,5-trimethyl-2-propylhexan-1-ol
SMILESCCCC(CO)CC(C)C(C)(C)C
InChIInChI=1S/C12H26O/c1-6-7-11(9-13)8-10(2)12(3,4)5/h10-11,13H,6-9H2,1-5H3
InChIKeyWEWRONNHKKDJIP-UHFFFAOYSA-N
XLogP3.47
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-propan-2-yl-4-propylpentane-1,5-diol
CID 18794987
(2R,4R)-4-methyl-2-propylhexan-1-ol
CID 92950667
(4R)-4-fluoro-2-propylpentan-1-ol
CID 176624493
4,6-dimethyl-2-propylheptan-1-ol
CID 122367214
4,4-dimethyl-2-propylpentan-1-ol
CID 87272554
2-[(2R,4R)-2,4-dimethylheptyl]propane-1,3-diol
CID 10655741
2,2-dimethylpropane;(2R)-2,3,3-trimethylbutan-1-ol
CID 158433518
4-ethyl-2-pentylheptan-1-ol
CID 23315856
(2R)-2-propylpent-4-en-1-ol
CID 102443891
2-propylpent-4-en-1-ol
CID 15525342
(3S)-3,4,4-trimethylpentan-1-ol
CID 124507131
ethane;3-propylhexan-1-ol
CID 142096808

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-2-propylhexan-1-ol?
The IUPAC name of 4,5,5-trimethyl-2-propylhexan-1-ol (CID 156689445) is 4,5,5-trimethyl-2-propylhexan-1-ol.
What is the SMILES notation for 4,5,5-trimethyl-2-propylhexan-1-ol?
The canonical SMILES for 4,5,5-trimethyl-2-propylhexan-1-ol is CCCC(CO)CC(C)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-2-propylhexan-1-ol?
The InChIKey is WEWRONNHKKDJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O/c1-6-7-11(9-13)8-10(2)12(3,4)5/h10-11,13H,6-9H2,1-5H3.
What are the key properties of 4,5,5-trimethyl-2-propylhexan-1-ol?
4,5,5-trimethyl-2-propylhexan-1-ol has a molecular weight of 186.34 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-2-propylhexan-1-ol is sourced from PubChem (CID 156689445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).