3,3-dimethyloctane-2,2-diol

C10H22O2 — CID 175169414

IUPAC3,3-dimethyloctane-2,2-diol
SMILESCCCCCC(C)(C)C(C)(O)O
InChIInChI=1S/C10H22O2/c1-5-6-7-8-9(2,3)10(4,11)12/h11-12H,5-8H2,1-4H3
InChIKeyUFVBBHYAISFKSS-UHFFFAOYSA-N
MW174.28 g/mol
LogP2.29
Rot. Bonds5

About 3,3-dimethyloctane-2,2-diol

3,3-dimethyloctane-2,2-diol (PubChem CID 175169414) has the molecular formula C10H22O2 and a molecular weight of 174.28 g/mol. Its IUPAC name is 3,3-dimethyloctane-2,2-diol.

Molecular Properties

Compound Name3,3-dimethyloctane-2,2-diol
PubChem CID175169414
Molecular FormulaC10H22O2
Molecular Weight174.28 g/mol
Exact Mass174.16
IUPAC Name3,3-dimethyloctane-2,2-diol
SMILESCCCCCC(C)(C)C(C)(O)O
InChIInChI=1S/C10H22O2/c1-5-6-7-8-9(2,3)10(4,11)12/h11-12H,5-8H2,1-4H3
InChIKeyUFVBBHYAISFKSS-UHFFFAOYSA-N
XLogP2.29
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.28
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 149434403
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5,5,6,6-tetramethyltridecane
CID 173349107
decane-2,2,3,3-tetrol
CID 174911337
3,3,4,4-tetramethyloctane-2,2-diol
CID 141265863
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CID 547702
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1,1,1-trifluoro-2,2-dimethylheptane
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2,2-bis(hydroxymethyl)-8,8-dimethyldecane-1,9,9-triol
CID 88650438
dodecane-1,1,1-triol
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9-octyloctadecan-9-ol
CID 150674168

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyloctane-2,2-diol?
The IUPAC name of 3,3-dimethyloctane-2,2-diol (CID 175169414) is 3,3-dimethyloctane-2,2-diol.
What is the SMILES notation for 3,3-dimethyloctane-2,2-diol?
The canonical SMILES for 3,3-dimethyloctane-2,2-diol is CCCCCC(C)(C)C(C)(O)O.
What is the InChIKey of 3,3-dimethyloctane-2,2-diol?
The InChIKey is UFVBBHYAISFKSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O2/c1-5-6-7-8-9(2,3)10(4,11)12/h11-12H,5-8H2,1-4H3.
What are the key properties of 3,3-dimethyloctane-2,2-diol?
3,3-dimethyloctane-2,2-diol has a molecular weight of 174.28 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyloctane-2,2-diol is sourced from PubChem (CID 175169414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).