5,6,6-trimethylheptane-3,4-diol

C10H22O2 — CID 139972408

IUPAC5,6,6-trimethylheptane-3,4-diol
SMILESCCC(O)C(O)C(C)C(C)(C)C
InChIInChI=1S/C10H22O2/c1-6-8(11)9(12)7(2)10(3,4)5/h7-9,11-12H,6H2,1-5H3
InChIKeyVPHXRHHNRHUECR-UHFFFAOYSA-N
MW174.28 g/mol
LogP1.80
Rot. Bonds3

About 5,6,6-trimethylheptane-3,4-diol

5,6,6-trimethylheptane-3,4-diol (PubChem CID 139972408) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 5,6,6-trimethylheptane-3,4-diol.

Molecular Properties

Compound Name5,6,6-trimethylheptane-3,4-diol
PubChem CID139972408
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name5,6,6-trimethylheptane-3,4-diol
SMILESCCC(O)C(O)C(C)C(C)(C)C
InChIInChI=1S/C10H22O2/c1-6-8(11)9(12)7(2)10(3,4)5/h7-9,11-12H,6H2,1-5H3
InChIKeyVPHXRHHNRHUECR-UHFFFAOYSA-N
XLogP1.80
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

(2S,3S,4R)-hexane-2,3,4-triol
CID 91758700
5-methylheptane-3,4-diol
CID 21486220
(2S,3R,4S,5R)-heptane-2,3,4,5-tetrol
CID 118099468
2,2,3,5,5-pentamethylheptan-4-ol
CID 156689812
(3R,4S,6R,7R)-4,6-dimethylnonane-3,5,7-triol
CID 10488429
magnesium;2-methylpentan-3-ol;dichloride
CID 175030591
2-propan-2-ylheptane-1,3,4,5-tetrol
CID 118683322
4-amino-5,5-dimethylhexan-3-ol
CID 164650293
8-methylnonane-3,4,5,6-tetrol
CID 88909679
(2R,3S)-3,4,4-trimethylpentan-2-ol
CID 58403064
(3S,4S,5R,6S,7S)-2,4,6-trimethylnonane-3,5,7-triol
CID 101070481
heptane-1,2,3,4,5-pentol
CID 21365644

Frequently Asked Questions

What is the IUPAC name of 5,6,6-trimethylheptane-3,4-diol?
The IUPAC name of 5,6,6-trimethylheptane-3,4-diol (CID 139972408) is 5,6,6-trimethylheptane-3,4-diol.
What is the SMILES notation for 5,6,6-trimethylheptane-3,4-diol?
The canonical SMILES for 5,6,6-trimethylheptane-3,4-diol is CCC(O)C(O)C(C)C(C)(C)C.
What is the InChIKey of 5,6,6-trimethylheptane-3,4-diol?
The InChIKey is VPHXRHHNRHUECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-6-8(11)9(12)7(2)10(3,4)5/h7-9,11-12H,6H2,1-5H3.
What are the key properties of 5,6,6-trimethylheptane-3,4-diol?
5,6,6-trimethylheptane-3,4-diol has a molecular weight of 174.28 g/mol, XLogP of 1.80, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,6-trimethylheptane-3,4-diol is sourced from PubChem (CID 139972408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).