1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene

C25H34O — CID 22991613

IUPAC1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene
SMILESCCC/C=C/c1ccc(OCc2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C25H34O/c1-3-5-7-8-10-12-22-13-15-24(16-14-22)21-26-25-19-17-23(18-20-25)11-9-6-4-2/h9,11,13-20H,3-8,10,12,21H2,1-2H3/b11-9+
InChIKeyXXMSWRIYKBMZFQ-PKNBQFBNSA-N
MW350.55 g/mol
LogP7.59
Rot. Bonds12

About 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene

1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene (PubChem CID 22991613) has the molecular formula C25H34O and a molecular weight of 350.55 g/mol. Its IUPAC name is 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene.

Molecular Properties

Compound Name1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene
PubChem CID22991613
Molecular FormulaC25H34O
Molecular Weight350.55 g/mol
Exact Mass350.26
IUPAC Name1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene
SMILESCCC/C=C/c1ccc(OCc2ccc(CCCCCCC)cc2)cc1
InChIInChI=1S/C25H34O/c1-3-5-7-8-10-12-22-13-15-24(16-14-22)21-26-25-19-17-23(18-20-25)11-9-6-4-2/h9,11,13-20H,3-8,10,12,21H2,1-2H3/b11-9+
InChIKeyXXMSWRIYKBMZFQ-PKNBQFBNSA-N
XLogP7.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 57.59
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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Related Compounds

1-[(E)-pent-1-enyl]-4-[(4-propylphenoxy)methyl]benzene
CID 70028075
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
1-decyl-4-hept-1-enylbenzene
CID 173045869
1-decoxy-4-[2-(4-non-1-enylphenyl)ethyl]benzene
CID 54159128
1-ethoxy-4-[(E)-2-(4-octylphenyl)ethenyl]benzene
CID 22662535
1-[(E)-hept-1-enyl]-4-[[4-(trifluoromethyl)phenyl]methoxy]benzene
CID 22991560
1-ethyl-4-[(4-pentylphenyl)methoxy]benzene
CID 142992218
1-hexyl-4-(4-methoxybut-1-enyl)benzene
CID 69349252
4-(4-hexylphenyl)but-3-ene-1-thiol
CID 170479144
1-octyl-4-[2-[4-[4-[2-(4-octylphenyl)ethenyl]phenoxy]phenyl]ethenyl]benzene
CID 72543276
3-(4-hexylphenyl)prop-2-en-1-ol
CID 169454033
1-hexoxy-4-pentylbenzene
CID 54277450

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene?
The IUPAC name of 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene (CID 22991613) is 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene.
What is the SMILES notation for 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene?
The canonical SMILES for 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene is CCC/C=C/c1ccc(OCc2ccc(CCCCCCC)cc2)cc1.
What is the InChIKey of 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene?
The InChIKey is XXMSWRIYKBMZFQ-PKNBQFBNSA-N. The full InChI is InChI=1S/C25H34O/c1-3-5-7-8-10-12-22-13-15-24(16-14-22)21-26-25-19-17-23(18-20-25)11-9-6-4-2/h9,11,13-20H,3-8,10,12,21H2,1-2H3/b11-9+.
What are the key properties of 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene?
1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene has a molecular weight of 350.55 g/mol, XLogP of 7.59, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-4-[[4-[(E)-pent-1-enyl]phenoxy]methyl]benzene is sourced from PubChem (CID 22991613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).