4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine

C12H18O — CID 131752304

IUPAC4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine
SMILESC=C(C)/C=C\C1CC(C)=CCCO1
InChIInChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6-
InChIKeyJEUOOEBZKFVZGG-SREVYHEPSA-N
MW178.27 g/mol
LogP3.24
Rot. Bonds2

About 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine

4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine (PubChem CID 131752304) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine
PubChem CID131752304
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine
SMILESC=C(C)/C=C\C1CC(C)=CCCO1
InChIInChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6-
InChIKeyJEUOOEBZKFVZGG-SREVYHEPSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine?
The IUPAC name of 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine (CID 131752304) is 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine is C=C(C)/C=C\C1CC(C)=CCCO1.
What is the InChIKey of 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine?
The InChIKey is JEUOOEBZKFVZGG-SREVYHEPSA-N. The full InChI is InChI=1S/C12H18O/c1-10(2)6-7-12-9-11(3)5-4-8-13-12/h5-7,12H,1,4,8-9H2,2-3H3/b7-6-.
What are the key properties of 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine?
4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine has a molecular weight of 178.27 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(1Z)-3-methylbuta-1,3-dienyl]-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 131752304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).