3,6,6-trimethylheptane-1,5-diol

C10H22O2 — CID 78070326

IUPAC3,6,6-trimethylheptane-1,5-diol
SMILESCC(CCO)CC(O)C(C)(C)C
InChIInChI=1S/C10H22O2/c1-8(5-6-11)7-9(12)10(2,3)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyFUAFTPHAAKIVKB-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.80
Rot. Bonds4

About 3,6,6-trimethylheptane-1,5-diol

3,6,6-trimethylheptane-1,5-diol (PubChem CID 78070326) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 3,6,6-trimethylheptane-1,5-diol.

Molecular Properties

Compound Name3,6,6-trimethylheptane-1,5-diol
PubChem CID78070326
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name3,6,6-trimethylheptane-1,5-diol
SMILESCC(CCO)CC(O)C(C)(C)C
InChIInChI=1S/C10H22O2/c1-8(5-6-11)7-9(12)10(2,3)4/h8-9,11-12H,5-7H2,1-4H3
InChIKeyFUAFTPHAAKIVKB-UHFFFAOYSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-2,2,5-trimethylheptan-3-ol
CID 91117012
(5S,7S)-7-hydroxy-5,8,8-trimethylnonanamide
CID 102289117
3,4-ditert-butylhexane-1,6-diol
CID 174460247
(3S,5R)-3,5-dimethylheptan-1-ol
CID 99134990
(3S)-3,4,4-trimethylpentan-1-ol
CID 124507131
(3R)-2,2-dimethylhexan-3-ol
CID 7004855
2,2,11,11-tetramethyldodecane-3,10-diol
CID 86054845
4,4,5-trimethylhexane-1,3-diol
CID 162719474
1-amino-4,4-dimethylpentan-3-ol
CID 55283756
4-fluoro-3-methylbutan-1-ol
CID 22000521
6-methylheptane-1,3,5,6-tetrol
CID 91355197
2,2,6,7-tetramethyloctane-3,6-diol
CID 114496700

Frequently Asked Questions

What is the IUPAC name of 3,6,6-trimethylheptane-1,5-diol?
The IUPAC name of 3,6,6-trimethylheptane-1,5-diol (CID 78070326) is 3,6,6-trimethylheptane-1,5-diol.
What is the SMILES notation for 3,6,6-trimethylheptane-1,5-diol?
The canonical SMILES for 3,6,6-trimethylheptane-1,5-diol is CC(CCO)CC(O)C(C)(C)C.
What is the InChIKey of 3,6,6-trimethylheptane-1,5-diol?
The InChIKey is FUAFTPHAAKIVKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-8(5-6-11)7-9(12)10(2,3)4/h8-9,11-12H,5-7H2,1-4H3.
What are the key properties of 3,6,6-trimethylheptane-1,5-diol?
3,6,6-trimethylheptane-1,5-diol has a molecular weight of 174.28 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,6-trimethylheptane-1,5-diol is sourced from PubChem (CID 78070326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).