2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene

C13H20O — CID 70251620

IUPAC2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene
SMILESCOCCC/C=C/C1=CC(C)CC=C1
InChIInChI=1S/C13H20O/c1-12-7-6-9-13(11-12)8-4-3-5-10-14-2/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3/b8-4+
InChIKeyVTOURFJEDFWTPT-XBXARRHUSA-N
MW192.30 g/mol
LogP3.49
Rot. Bonds5

About 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene

2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene (PubChem CID 70251620) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene
PubChem CID70251620
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene
SMILESCOCCC/C=C/C1=CC(C)CC=C1
InChIInChI=1S/C13H20O/c1-12-7-6-9-13(11-12)8-4-3-5-10-14-2/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3/b8-4+
InChIKeyVTOURFJEDFWTPT-XBXARRHUSA-N
XLogP3.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene?
The IUPAC name of 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene (CID 70251620) is 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene.
What is the SMILES notation for 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene?
The canonical SMILES for 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene is COCCC/C=C/C1=CC(C)CC=C1.
What is the InChIKey of 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene?
The InChIKey is VTOURFJEDFWTPT-XBXARRHUSA-N. The full InChI is InChI=1S/C13H20O/c1-12-7-6-9-13(11-12)8-4-3-5-10-14-2/h4,6,8-9,11-12H,3,5,7,10H2,1-2H3/b8-4+.
What are the key properties of 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene?
2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene has a molecular weight of 192.30 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-5-methoxypent-1-enyl]-6-methylcyclohexa-1,3-diene is sourced from PubChem (CID 70251620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).