2-methylhepta-1,6-diene-3,4-diol

C8H14O2 — CID 85393178

IUPAC2-methylhepta-1,6-diene-3,4-diol
SMILESC=CCC(O)C(O)C(=C)C
InChIInChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h4,7-10H,1-2,5H2,3H3
InChIKeyMTFGVUXXELRTEY-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.86
Rot. Bonds4

About 2-methylhepta-1,6-diene-3,4-diol

2-methylhepta-1,6-diene-3,4-diol (PubChem CID 85393178) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 2-methylhepta-1,6-diene-3,4-diol.

Molecular Properties

Compound Name2-methylhepta-1,6-diene-3,4-diol
PubChem CID85393178
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name2-methylhepta-1,6-diene-3,4-diol
SMILESC=CCC(O)C(O)C(=C)C
InChIInChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h4,7-10H,1-2,5H2,3H3
InChIKeyMTFGVUXXELRTEY-UHFFFAOYSA-N
XLogP0.86
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.86
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

2-Methylhexa-1,5-dien-3-ol
CID 140185
5-Methyl-1,5-hexadien-3-ol
CID 140186
2,5-Dimethyl-1,5-hexadien-3-ol
CID 551242
2,5-Dimethyl-1,5-hexadiene-3,4-diol
CID 263169
(2S,4S,5S)-hept-6-ene-2,4,5-triol
CID 101786081
3-Methylbut-3-ene-1,2-diol
CID 181583
7-Methyl-3-methylideneoct-6-ene-1,2-diol
CID 12504340
(2s)-3-Methyl-3-butene-1,2-diol
CID 92256192
2-Methyl-1,6-heptadiene-3-OL
CID 5106598
(2S,3S)-3-hydroperoxy-4-methylpent-4-en-2-ol
CID 10909603
1,7-Octadiene-4,5-diol
CID 10942542
1-Hexene-4,5-diol
CID 11137138

Frequently Asked Questions

What is the IUPAC name of 2-methylhepta-1,6-diene-3,4-diol?
The IUPAC name of 2-methylhepta-1,6-diene-3,4-diol (CID 85393178) is 2-methylhepta-1,6-diene-3,4-diol.
What is the SMILES notation for 2-methylhepta-1,6-diene-3,4-diol?
The canonical SMILES for 2-methylhepta-1,6-diene-3,4-diol is C=CCC(O)C(O)C(=C)C.
What is the InChIKey of 2-methylhepta-1,6-diene-3,4-diol?
The InChIKey is MTFGVUXXELRTEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-4-5-7(9)8(10)6(2)3/h4,7-10H,1-2,5H2,3H3.
What are the key properties of 2-methylhepta-1,6-diene-3,4-diol?
2-methylhepta-1,6-diene-3,4-diol has a molecular weight of 142.20 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhepta-1,6-diene-3,4-diol is sourced from PubChem (CID 85393178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).