[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol

C47H68O3 — CID 10963487

IUPAC[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(CO)c2)cc1
InChIInChI=1S/C47H68O3/c1-3-5-7-9-11-13-15-17-19-21-35-49-46-31-27-41(28-32-46)23-25-43-37-44(39-45(38-43)40-48)26-24-42-29-33-47(34-30-42)50-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-39,48H,3-22,35-36,40H2,1-2H3/b25-23+,26-24+
InChIKeyILMGDPLXVMQKEP-OGGGYYITSA-N
MW681.06 g/mol
LogP14.12
Rot. Bonds29

About [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol

[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol (PubChem CID 10963487) has the molecular formula C47H68O3 and a molecular weight of 681.06 g/mol. Its IUPAC name is [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol.

Molecular Properties

Compound Name[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
PubChem CID10963487
Molecular FormulaC47H68O3
Molecular Weight681.06 g/mol
Exact Mass680.52
IUPAC Name[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol
SMILESCCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(CO)c2)cc1
InChIInChI=1S/C47H68O3/c1-3-5-7-9-11-13-15-17-19-21-35-49-46-31-27-41(28-32-46)23-25-43-37-44(39-45(38-43)40-48)26-24-42-29-33-47(34-30-42)50-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-39,48H,3-22,35-36,40H2,1-2H3/b25-23+,26-24+
InChIKeyILMGDPLXVMQKEP-OGGGYYITSA-N
XLogP14.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.06
LogP ≤ 514.12
H-Bond Donors ≤ 51
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

3,5-bis[(E)-2-[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]ethenyl]benzaldehyde
CID 11094483
1,3-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]-5-iodobenzene
CID 11029098
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
1-hexoxy-4-[(E)-pent-1-enyl]benzene
CID 173201966
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
[3-(hydroxymethyl)-5-tetradecoxyphenyl]methanol
CID 67507886
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
1-(2-methylprop-1-enyl)-4-tetradecoxybenzene
CID 150699958
3,6-bis[(E)-2-(4-octadecoxyphenyl)ethenyl]pyridazine
CID 102406567
3-(4-hexoxyphenyl)-N-methylprop-2-en-1-amine
CID 169474720

Frequently Asked Questions

What is the IUPAC name of [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol?
The IUPAC name of [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol (CID 10963487) is [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol.
What is the SMILES notation for [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol?
The canonical SMILES for [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol is CCCCCCCCCCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCCCCCCCCCC)cc3)cc(CO)c2)cc1.
What is the InChIKey of [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol?
The InChIKey is ILMGDPLXVMQKEP-OGGGYYITSA-N. The full InChI is InChI=1S/C47H68O3/c1-3-5-7-9-11-13-15-17-19-21-35-49-46-31-27-41(28-32-46)23-25-43-37-44(39-45(38-43)40-48)26-24-42-29-33-47(34-30-42)50-36-22-20-18-16-14-12-10-8-6-4-2/h23-34,37-39,48H,3-22,35-36,40H2,1-2H3/b25-23+,26-24+.
What are the key properties of [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol?
[3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol has a molecular weight of 681.06 g/mol, XLogP of 14.12, 29 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]methanol is sourced from PubChem (CID 10963487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).