3-methoxy-3-methylpenta-1,4-diene

C7H12O — CID 23206378

IUPAC3-methoxy-3-methylpenta-1,4-diene
SMILESC=CC(C)(C=C)OC
InChIInChI=1S/C7H12O/c1-5-7(3,6-2)8-4/h5-6H,1-2H2,3-4H3
InChIKeyUSTXIVPLCUNEHM-UHFFFAOYSA-N
MW112.17 g/mol
LogP1.76
Rot. Bonds3

About 3-methoxy-3-methylpenta-1,4-diene

3-methoxy-3-methylpenta-1,4-diene (PubChem CID 23206378) has the molecular formula C7H12O and a molecular weight of 112.17 g/mol. Its IUPAC name is 3-methoxy-3-methylpenta-1,4-diene.

Molecular Properties

Compound Name3-methoxy-3-methylpenta-1,4-diene
PubChem CID23206378
Molecular FormulaC7H12O
Molecular Weight112.17 g/mol
Exact Mass112.09
IUPAC Name3-methoxy-3-methylpenta-1,4-diene
SMILESC=CC(C)(C=C)OC
InChIInChI=1S/C7H12O/c1-5-7(3,6-2)8-4/h5-6H,1-2H2,3-4H3
InChIKeyUSTXIVPLCUNEHM-UHFFFAOYSA-N
XLogP1.76
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.17
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-2-vinyloxirane
CID 92166
(3R)-3,4-Epoxy-3-methylbut-1-ene
CID 7000112
Oxirane, 2-ethenyl-2-methyl-, (2S)-
CID 6994061
1-Butene, 3-methoxy-3-methyl-
CID 558909
3-Ethoxy-3-methyl-1-butene
CID 13759882
Dimethylvinylethinylcarbinol
CID 87506005
3-Methyl-3-[(2-methylbut-3-en-2-yl)oxy]but-1-ene
CID 14533162
3-(Ethenyloxy)-3-methylbut-1-ene
CID 15584235
Divinylather
CID 129633533
4,4,4-Trifluoro-3-methoxy-3-methylbut-1-ene
CID 87904996
2-Fluoro-3-methoxy-3-methylbut-1-ene
CID 154940108
3-Fluoro-3-methoxybut-1-ene
CID 163862719

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3-methylpenta-1,4-diene?
The IUPAC name of 3-methoxy-3-methylpenta-1,4-diene (CID 23206378) is 3-methoxy-3-methylpenta-1,4-diene.
What is the SMILES notation for 3-methoxy-3-methylpenta-1,4-diene?
The canonical SMILES for 3-methoxy-3-methylpenta-1,4-diene is C=CC(C)(C=C)OC.
What is the InChIKey of 3-methoxy-3-methylpenta-1,4-diene?
The InChIKey is USTXIVPLCUNEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O/c1-5-7(3,6-2)8-4/h5-6H,1-2H2,3-4H3.
What are the key properties of 3-methoxy-3-methylpenta-1,4-diene?
3-methoxy-3-methylpenta-1,4-diene has a molecular weight of 112.17 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-methylpenta-1,4-diene is sourced from PubChem (CID 23206378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).