3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene

C18H18O — CID 170259911

IUPAC3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene
SMILESCCCCc1ccc(OCc2ccc3c(c2)=C=3)cc1
InChIInChI=1S/C18H18O/c1-2-3-4-14-6-9-18(10-7-14)19-13-15-5-8-16-12-17(16)11-15/h5-11H,2-4,13H2,1H3
InChIKeyJDIQWMADCGUFDR-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.67
Rot. Bonds6

About 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene

3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene (PubChem CID 170259911) has the molecular formula C18H18O and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene.

Molecular Properties

Compound Name3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene
PubChem CID170259911
Molecular FormulaC18H18O
Molecular Weight250.34 g/mol
Exact Mass250.14
IUPAC Name3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene
SMILESCCCCc1ccc(OCc2ccc3c(c2)=C=3)cc1
InChIInChI=1S/C18H18O/c1-2-3-4-14-6-9-18(10-7-14)19-13-15-5-8-16-12-17(16)11-15/h5-11H,2-4,13H2,1H3
InChIKeyJDIQWMADCGUFDR-UHFFFAOYSA-N
XLogP2.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-butyl-4-[(3-fluorophenyl)methoxy]benzene
CID 162218759
4-[(4-butylphenoxy)methyl]aniline
CID 115492301
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
5-[(4-butylphenoxy)methyl]-2-chloropyridine
CID 113322669
1-fluoro-3-[(4-hexylphenoxy)methyl]benzene
CID 123640981
1-butyl-4-(4-chlorobutoxy)benzene
CID 115492522
[4-[(4-butylphenoxy)methyl]-3-methylphenyl]methanamine
CID 114479426
4-[(4-hexylphenyl)methoxy]-1,2-dimethylbenzene
CID 59265322
pentafluoro-[4-[(4-pentylphenyl)methoxy]phenyl]-λ6-sulfane
CID 54227321
1-hexoxy-4-pentylbenzene
CID 54277450
1-nonoxy-4-propylbenzene
CID 118632119
[5-[(4-butylphenoxy)methyl]furan-3-yl]methanamine
CID 115493308

Frequently Asked Questions

What is the IUPAC name of 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene?
The IUPAC name of 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene (CID 170259911) is 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene.
What is the SMILES notation for 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene?
The canonical SMILES for 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene is CCCCc1ccc(OCc2ccc3c(c2)=C=3)cc1.
What is the InChIKey of 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene?
The InChIKey is JDIQWMADCGUFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O/c1-2-3-4-14-6-9-18(10-7-14)19-13-15-5-8-16-12-17(16)11-15/h5-11H,2-4,13H2,1H3.
What are the key properties of 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene?
3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene has a molecular weight of 250.34 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-butylphenoxy)methyl]bicyclo[4.1.0]hepta-1(7),2,4,6-tetraene is sourced from PubChem (CID 170259911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).