4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol

C31H46O2S — CID 11397531

IUPAC4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
SMILESCCCCCSCCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H46O2S/c1-3-5-13-24-34-25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(33)23-19-27)30(4-2)26-16-20-28(32)21-17-26/h16-23,32-33H,3-15,24-25H2,1-2H3/b31-30+
InChIKeyKCFMHFUAXFCKIV-NVQSTNCTSA-N
MW482.77 g/mol
LogP9.85
Rot. Bonds18

About 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol

4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol (PubChem CID 11397531) has the molecular formula C31H46O2S and a molecular weight of 482.77 g/mol. Its IUPAC name is 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol.

Molecular Properties

Compound Name4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
PubChem CID11397531
Molecular FormulaC31H46O2S
Molecular Weight482.77 g/mol
Exact Mass482.32
IUPAC Name4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol
SMILESCCCCCSCCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C31H46O2S/c1-3-5-13-24-34-25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(33)23-19-27)30(4-2)26-16-20-28(32)21-17-26/h16-23,32-33H,3-15,24-25H2,1-2H3/b31-30+
InChIKeyKCFMHFUAXFCKIV-NVQSTNCTSA-N
XLogP9.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 59.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Diethylstilbestrol
CID 448537
Bisphenol A
CID 6623
Dienestrol
CID 667476
Hexestrol
CID 192197
4,4'-Dihydroxybiphenyl
CID 7112
Bisphenol B
CID 66166
Bis(4-hydroxyphenyl)methane
CID 12111
Diethylstilbesterol
CID 3054
4-Benzylphenol
CID 7563
2,4'-Dihydroxydiphenylmethane
CID 75576
4-methyl-2,4-bis(4-hydroxyphenyl)pent-1-ene
CID 83494
Bisphenol E
CID 608116

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol?
The IUPAC name of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol (CID 11397531) is 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol.
What is the SMILES notation for 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol?
The canonical SMILES for 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol is CCCCCSCCCCCCCCCC/C(=C(/CC)c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol?
The InChIKey is KCFMHFUAXFCKIV-NVQSTNCTSA-N. The full InChI is InChI=1S/C31H46O2S/c1-3-5-13-24-34-25-14-11-9-7-6-8-10-12-15-31(27-18-22-29(33)23-19-27)30(4-2)26-16-20-28(32)21-17-26/h16-23,32-33H,3-15,24-25H2,1-2H3/b31-30+.
What are the key properties of 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol?
4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol has a molecular weight of 482.77 g/mol, XLogP of 9.85, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-4-(4-hydroxyphenyl)-14-pentylsulfanyltetradec-3-en-3-yl]phenol is sourced from PubChem (CID 11397531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).