2,2,3,7,7-pentamethyloctan-4-ol

C13H28O — CID 156689704

IUPAC2,2,3,7,7-pentamethyloctan-4-ol
SMILESCC(C(O)CCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H28O/c1-10(13(5,6)7)11(14)8-9-12(2,3)4/h10-11,14H,8-9H2,1-7H3
InChIKeyFCDWNQZDNJHBQE-UHFFFAOYSA-N
MW200.37 g/mol
LogP3.86
Rot. Bonds3

About 2,2,3,7,7-pentamethyloctan-4-ol

2,2,3,7,7-pentamethyloctan-4-ol (PubChem CID 156689704) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 2,2,3,7,7-pentamethyloctan-4-ol.

Molecular Properties

Compound Name2,2,3,7,7-pentamethyloctan-4-ol
PubChem CID156689704
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name2,2,3,7,7-pentamethyloctan-4-ol
SMILESCC(C(O)CCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C13H28O/c1-10(13(5,6)7)11(14)8-9-12(2,3)4/h10-11,14H,8-9H2,1-7H3
InChIKeyFCDWNQZDNJHBQE-UHFFFAOYSA-N
XLogP3.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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

2,6,6-trimethylheptan-3-ol
CID 20577986
2,2,8,8-tetramethylnonan-5-ol
CID 19931306
4,7,7-trimethyloctan-3-ol
CID 63562017
6-fluoro-2,6,7-trimethyloctan-3-ol
CID 90442290
methane;2,2,6-trimethyl-5-propan-2-ylheptane
CID 160668864
1-amino-4,4-dimethylpentan-1-ol
CID 88636806
5,5-dimethyl-2-propan-2-ylhexan-1-ol
CID 66057517
2,5,5-trimethylhexan-1-ol
CID 3020914
6,6,6-trifluoro-2-methylhexan-3-ol
CID 64566136
(2R,3S)-3,4,4-trimethylpentan-2-ol
CID 58403064
5,6,6-trimethylheptane-3,4-diol
CID 139972408
5,5-dimethyl-1-sulfanylhexan-2-ol
CID 54380478

Frequently Asked Questions

What is the IUPAC name of 2,2,3,7,7-pentamethyloctan-4-ol?
The IUPAC name of 2,2,3,7,7-pentamethyloctan-4-ol (CID 156689704) is 2,2,3,7,7-pentamethyloctan-4-ol.
What is the SMILES notation for 2,2,3,7,7-pentamethyloctan-4-ol?
The canonical SMILES for 2,2,3,7,7-pentamethyloctan-4-ol is CC(C(O)CCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 2,2,3,7,7-pentamethyloctan-4-ol?
The InChIKey is FCDWNQZDNJHBQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O/c1-10(13(5,6)7)11(14)8-9-12(2,3)4/h10-11,14H,8-9H2,1-7H3.
What are the key properties of 2,2,3,7,7-pentamethyloctan-4-ol?
2,2,3,7,7-pentamethyloctan-4-ol has a molecular weight of 200.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,7,7-pentamethyloctan-4-ol is sourced from PubChem (CID 156689704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).