2-(2-methylprop-2-enyl)hexane-1,1-diol

C10H20O2 — CID 123752365

IUPAC2-(2-methylprop-2-enyl)hexane-1,1-diol
SMILESC=C(C)CC(CCCC)C(O)O
InChIInChI=1S/C10H20O2/c1-4-5-6-9(10(11)12)7-8(2)3/h9-12H,2,4-7H2,1,3H3
InChIKeyDGQYDEDCIZDZOD-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.07
Rot. Bonds6

About 2-(2-methylprop-2-enyl)hexane-1,1-diol

2-(2-methylprop-2-enyl)hexane-1,1-diol (PubChem CID 123752365) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)hexane-1,1-diol.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)hexane-1,1-diol
PubChem CID123752365
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-(2-methylprop-2-enyl)hexane-1,1-diol
SMILESC=C(C)CC(CCCC)C(O)O
InChIInChI=1S/C10H20O2/c1-4-5-6-9(10(11)12)7-8(2)3/h9-12H,2,4-7H2,1,3H3
InChIKeyDGQYDEDCIZDZOD-UHFFFAOYSA-N
XLogP2.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,7-Dimethyl-7-octen-1-ol
CID 543323
Rhodinol
CID 81263
4,8-Dimethylnon-8-en-1-ol
CID 21641193
3,7-Dimethyloct-6-ene-1,1-diol
CID 21709954
5-Ethyl-3-methylhex-5-enol
CID 129630321
2-Allylpentanediol
CID 129808837
2,6-Dimethyl-(2e)-octene-1,8-diol
CID 88318388
(+)-trans-4,5-Dimethyl-1,2-dihydroxy-methylcyclohex-4-ene
CID 129744247
(3s)-3-(Prop-1-en-2-yl)heptane-1,6-diol
CID 129758697
Hydroxydihydrofarnesol
CID 129802121
3,4,8-Trimethylnon-8-en-1-ol
CID 170847757
(3R)-3,7-dimethyloct-7-en-1-ol
CID 7053730

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)hexane-1,1-diol?
The IUPAC name of 2-(2-methylprop-2-enyl)hexane-1,1-diol (CID 123752365) is 2-(2-methylprop-2-enyl)hexane-1,1-diol.
What is the SMILES notation for 2-(2-methylprop-2-enyl)hexane-1,1-diol?
The canonical SMILES for 2-(2-methylprop-2-enyl)hexane-1,1-diol is C=C(C)CC(CCCC)C(O)O.
What is the InChIKey of 2-(2-methylprop-2-enyl)hexane-1,1-diol?
The InChIKey is DGQYDEDCIZDZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-4-5-6-9(10(11)12)7-8(2)3/h9-12H,2,4-7H2,1,3H3.
What are the key properties of 2-(2-methylprop-2-enyl)hexane-1,1-diol?
2-(2-methylprop-2-enyl)hexane-1,1-diol has a molecular weight of 172.27 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)hexane-1,1-diol is sourced from PubChem (CID 123752365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).