1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene

C15H22O2 — CID 91465331

IUPAC1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene
SMILESC=CC(C)OC1=C(OCC2CC2)C=C(C)CC1
InChIInChI=1S/C15H22O2/c1-4-12(3)17-14-8-5-11(2)9-15(14)16-10-13-6-7-13/h4,9,12-13H,1,5-8,10H2,2-3H3
InChIKeyGRJSNPTUMFQTFE-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.96
Rot. Bonds6

About 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene

1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene (PubChem CID 91465331) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene
PubChem CID91465331
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene
SMILESC=CC(C)OC1=C(OCC2CC2)C=C(C)CC1
InChIInChI=1S/C15H22O2/c1-4-12(3)17-14-8-5-11(2)9-15(14)16-10-13-6-7-13/h4,9,12-13H,1,5-8,10H2,2-3H3
InChIKeyGRJSNPTUMFQTFE-UHFFFAOYSA-N
XLogP3.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene?
The IUPAC name of 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene (CID 91465331) is 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene.
What is the SMILES notation for 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene?
The canonical SMILES for 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene is C=CC(C)OC1=C(OCC2CC2)C=C(C)CC1.
What is the InChIKey of 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene?
The InChIKey is GRJSNPTUMFQTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-4-12(3)17-14-8-5-11(2)9-15(14)16-10-13-6-7-13/h4,9,12-13H,1,5-8,10H2,2-3H3.
What are the key properties of 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene?
1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene has a molecular weight of 234.34 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-en-2-yloxy-2-(cyclopropylmethoxy)-4-methylcyclohexa-1,3-diene is sourced from PubChem (CID 91465331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).