3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol

C29H42O2 — CID 150279149

IUPAC3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol
SMILESCCCCCCCCCCOc1cc(/C=C/c2ccccc2)cc(O)c1CCC(C)C
InChIInChI=1S/C29H42O2/c1-4-5-6-7-8-9-10-14-21-31-29-23-26(19-18-25-15-12-11-13-16-25)22-28(30)27(29)20-17-24(2)3/h11-13,15-16,18-19,22-24,30H,4-10,14,17,20-21H2,1-3H3/b19-18+
InChIKeyGFFBHPATLZYYDA-VHEBQXMUSA-N
MW422.65 g/mol
LogP8.67
Rot. Bonds15

About 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol

3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol (PubChem CID 150279149) has the molecular formula C29H42O2 and a molecular weight of 422.65 g/mol. Its IUPAC name is 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol.

Molecular Properties

Compound Name3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol
PubChem CID150279149
Molecular FormulaC29H42O2
Molecular Weight422.65 g/mol
Exact Mass422.32
IUPAC Name3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol
SMILESCCCCCCCCCCOc1cc(/C=C/c2ccccc2)cc(O)c1CCC(C)C
InChIInChI=1S/C29H42O2/c1-4-5-6-7-8-9-10-14-21-31-29-23-26(19-18-25-15-12-11-13-16-25)22-28(30)27(29)20-17-24(2)3/h11-13,15-16,18-19,22-24,30H,4-10,14,17,20-21H2,1-3H3/b19-18+
InChIKeyGFFBHPATLZYYDA-VHEBQXMUSA-N
XLogP8.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.65
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenylethenyl)-2-tetradecylbenzene-1,3-diol
CID 66842936
1-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxyphenyl]ethenyl]phenyl]ethenyl]-2,5-dioctoxybenzene
CID 101056714
3-[3,5-di(nonoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
CID 54434109
3-[3,5-di(henicosoxy)-4-propylphenyl]-1-phenylprop-2-ene-1-thione
CID 54256646
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
2-ethyl-5-[(E)-2-phenylethenyl]benzene-1,3-diol
CID 6439521
5-[(E)-2-(3,4,5-trihexoxyphenyl)ethenyl]benzene-1,3-diol
CID 10815635
2-tridecoxyphenol
CID 67178320
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
CID 139791563
1,4-dioctoxy-2-[(E)-2-phenylethenyl]-5-[(E)-2-[4-[(E)-2-[4-[tris[4-[(E)-2-[4-[(E)-2-[2,5-dioctoxy-4-[(E)-2-phenylethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 102014093
1-[(E)-2-[4-[(E)-2-[4-[(E)-2-[3,5-bis[(E)-2-(3-decoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]-1,2-diphenylethenyl]phenyl]ethenyl]-3,5-bis[(E)-2-(3-decoxyphenyl)ethenyl]benzene
CID 162693500
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957

Frequently Asked Questions

What is the IUPAC name of 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol?
The IUPAC name of 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol (CID 150279149) is 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol.
What is the SMILES notation for 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol?
The canonical SMILES for 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol is CCCCCCCCCCOc1cc(/C=C/c2ccccc2)cc(O)c1CCC(C)C.
What is the InChIKey of 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol?
The InChIKey is GFFBHPATLZYYDA-VHEBQXMUSA-N. The full InChI is InChI=1S/C29H42O2/c1-4-5-6-7-8-9-10-14-21-31-29-23-26(19-18-25-15-12-11-13-16-25)22-28(30)27(29)20-17-24(2)3/h11-13,15-16,18-19,22-24,30H,4-10,14,17,20-21H2,1-3H3/b19-18+.
What are the key properties of 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol?
3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol has a molecular weight of 422.65 g/mol, XLogP of 8.67, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decoxy-2-(3-methylbutyl)-5-[(E)-2-phenylethenyl]phenol is sourced from PubChem (CID 150279149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).