3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol

C12H22O2 — CID 15148724

IUPAC3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol
SMILESC=CC(C(C=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C12H22O2/c1-7-9(11(3,4)13)10(8-2)12(5,6)14/h7-10,13-14H,1-2H2,3-6H3
InChIKeyPDBDEPUVUZQBEA-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.13
Rot. Bonds5

About 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol

3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol (PubChem CID 15148724) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol.

Molecular Properties

Compound Name3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol
PubChem CID15148724
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol
SMILESC=CC(C(C=C)C(C)(C)O)C(C)(C)O
InChIInChI=1S/C12H22O2/c1-7-9(11(3,4)13)10(8-2)12(5,6)14/h7-10,13-14H,1-2H2,3-6H3
InChIKeyPDBDEPUVUZQBEA-UHFFFAOYSA-N
XLogP2.13
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-Methyl-1-hepten-4-ol
CID 136921
4-Propylhept-1-en-4-ol
CID 551382
4-Propyl-1,6-heptadien-4-ol
CID 142990
(3R,4S)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860351
(3S,4R)-4-ethenyl-2,5-dimethylhexane-2,3,5-triol
CID 162860352
2-Methylhept-6-en-2-ol
CID 12712367
2,3-Dimethyl-5-hexen-2-ol
CID 85958390
3,4-Dimethyl-5-hexen-3-ol
CID 552025
3-Ethylhept-6-en-3-ol
CID 25147139
3-Ethyloct-7-en-3-ol
CID 57261069
(3R)-2,3-dimethylhex-5-en-3-ol
CID 59910936
2,3-Dimethyl-5-hexen-3-ol
CID 140557

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol?
The IUPAC name of 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol (CID 15148724) is 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol.
What is the SMILES notation for 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol?
The canonical SMILES for 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol is C=CC(C(C=C)C(C)(C)O)C(C)(C)O.
What is the InChIKey of 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol?
The InChIKey is PDBDEPUVUZQBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-9(11(3,4)13)10(8-2)12(5,6)14/h7-10,13-14H,1-2H2,3-6H3.
What are the key properties of 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol?
3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol has a molecular weight of 198.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(ethenyl)-2,5-dimethylhexane-2,5-diol is sourced from PubChem (CID 15148724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).