3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene

C10H16O — CID 11332569

IUPAC3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene
SMILESC=C(C)/C=C/OCC=C(C)C
InChIInChI=1S/C10H16O/c1-9(2)5-7-11-8-6-10(3)4/h5-7H,1,8H2,2-4H3/b7-5+
InChIKeyFMTWOCDQSALHMT-FNORWQNLSA-N
MW152.24 g/mol
LogP3.06
Rot. Bonds4

About 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene

3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene (PubChem CID 11332569) has the molecular formula C10H16O and a molecular weight of 152.24 g/mol. Its IUPAC name is 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene.

Molecular Properties

Compound Name3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene
PubChem CID11332569
Molecular FormulaC10H16O
Molecular Weight152.24 g/mol
Exact Mass152.12
IUPAC Name3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene
SMILESC=C(C)/C=C/OCC=C(C)C
InChIInChI=1S/C10H16O/c1-9(2)5-7-11-8-6-10(3)4/h5-7H,1,8H2,2-4H3/b7-5+
InChIKeyFMTWOCDQSALHMT-FNORWQNLSA-N
XLogP3.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.24
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene?
The IUPAC name of 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene (CID 11332569) is 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene.
What is the SMILES notation for 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene?
The canonical SMILES for 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene is C=C(C)/C=C/OCC=C(C)C.
What is the InChIKey of 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene?
The InChIKey is FMTWOCDQSALHMT-FNORWQNLSA-N. The full InChI is InChI=1S/C10H16O/c1-9(2)5-7-11-8-6-10(3)4/h5-7H,1,8H2,2-4H3/b7-5+.
What are the key properties of 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene?
3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene has a molecular weight of 152.24 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(1E)-3-methylbuta-1,3-dienoxy]but-2-ene is sourced from PubChem (CID 11332569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).