2-[(E)-2-butyl-7-methyloct-2-enyl]furan

C17H28O — CID 15112256

IUPAC2-[(E)-2-butyl-7-methyloct-2-enyl]furan
SMILESCCCC/C(=C\CCCC(C)C)Cc1ccco1
InChIInChI=1S/C17H28O/c1-4-5-10-16(11-7-6-9-15(2)3)14-17-12-8-13-18-17/h8,11-13,15H,4-7,9-10,14H2,1-3H3/b16-11+
InChIKeyIBMXLFPPCCTNFG-LFIBNONCSA-N
MW248.41 g/mol
LogP5.76
Rot. Bonds9

About 2-[(E)-2-butyl-7-methyloct-2-enyl]furan

2-[(E)-2-butyl-7-methyloct-2-enyl]furan (PubChem CID 15112256) has the molecular formula C17H28O and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-[(E)-2-butyl-7-methyloct-2-enyl]furan.

Molecular Properties

Compound Name2-[(E)-2-butyl-7-methyloct-2-enyl]furan
PubChem CID15112256
Molecular FormulaC17H28O
Molecular Weight248.41 g/mol
Exact Mass248.21
IUPAC Name2-[(E)-2-butyl-7-methyloct-2-enyl]furan
SMILESCCCC/C(=C\CCCC(C)C)Cc1ccco1
InChIInChI=1S/C17H28O/c1-4-5-10-16(11-7-6-9-15(2)3)14-17-12-8-13-18-17/h8,11-13,15H,4-7,9-10,14H2,1-3H3/b16-11+
InChIKeyIBMXLFPPCCTNFG-LFIBNONCSA-N
XLogP5.76
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.41
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(furan-2-yl)-6-methylheptan-2-one
CID 123946123
1-(furan-2-yl)hexan-2-ol
CID 83171633
1-(furan-2-yl)-5-methylhexan-2-one
CID 83172823
1-(furan-2-yl)hexan-2-one
CID 3115857
6-ethyl-2-methyldec-5-ene
CID 123276587
2-(3-methylhexyl)furan
CID 12840321
2-methylpropyl 2-(furan-2-yl)acetate
CID 156705031
2-(hexan-2-yloxymethyl)furan
CID 141468564
5-butyldec-5-ene
CID 15367252
2-[(E)-hex-2-enyl]furan
CID 13275150
1-(furan-2-yl)-6-methylheptan-3-ol
CID 105085501
3-ethoxy-1-(furan-2-yl)butan-2-one
CID 83171550

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-butyl-7-methyloct-2-enyl]furan?
The IUPAC name of 2-[(E)-2-butyl-7-methyloct-2-enyl]furan (CID 15112256) is 2-[(E)-2-butyl-7-methyloct-2-enyl]furan.
What is the SMILES notation for 2-[(E)-2-butyl-7-methyloct-2-enyl]furan?
The canonical SMILES for 2-[(E)-2-butyl-7-methyloct-2-enyl]furan is CCCC/C(=C\CCCC(C)C)Cc1ccco1.
What is the InChIKey of 2-[(E)-2-butyl-7-methyloct-2-enyl]furan?
The InChIKey is IBMXLFPPCCTNFG-LFIBNONCSA-N. The full InChI is InChI=1S/C17H28O/c1-4-5-10-16(11-7-6-9-15(2)3)14-17-12-8-13-18-17/h8,11-13,15H,4-7,9-10,14H2,1-3H3/b16-11+.
What are the key properties of 2-[(E)-2-butyl-7-methyloct-2-enyl]furan?
2-[(E)-2-butyl-7-methyloct-2-enyl]furan has a molecular weight of 248.41 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-butyl-7-methyloct-2-enyl]furan is sourced from PubChem (CID 15112256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).