(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one

C66H122O5 — CID 102420334

IUPAC(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C/C(C(C)=O)=C(\C)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H122O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-69-64-58-62(57-63(60(4)67)61(5)68)59-65(70-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)66(64)71-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h58-59,67H,6-57H2,1-5H3/b63-60-
InChIKeyQNWMKOWGGXCGDI-CVMXFMACSA-N
MW995.70 g/mol
LogP22.57
Rot. Bonds57

About (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one

(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one (PubChem CID 102420334) has the molecular formula C66H122O5 and a molecular weight of 995.70 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
PubChem CID102420334
Molecular FormulaC66H122O5
Molecular Weight995.70 g/mol
Exact Mass994.93
IUPAC Name(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one
SMILESCCCCCCCCCCCCCCCCCCOc1cc(C/C(C(C)=O)=C(\C)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C66H122O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-69-64-58-62(57-63(60(4)67)61(5)68)59-65(70-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)66(64)71-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h58-59,67H,6-57H2,1-5H3/b63-60-
InChIKeyQNWMKOWGGXCGDI-CVMXFMACSA-N
XLogP22.57
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds57
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.70
LogP ≤ 522.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3,4,5-triheptoxyphenyl)ethanone
CID 23127598
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
5-ethyl-1,2,3-triheptoxybenzene
CID 66940139
5-butyl-1,2,3-tris-decoxybenzene
CID 91220912
1,2,3-tri(icosoxy)-5-propylbenzene
CID 91304070
1,2,3-tridodecoxy-5-propylbenzene
CID 91343460
1,3-bis(3,4,5-trihexadecoxyphenyl)urea
CID 86039677
[4-(acetyloxymethyl)-2,5-didodecoxyphenyl]methyl acetate
CID 142660411
(3,4,5-trioctadecoxyphenyl)methanamine
CID 86674041
5-(chloromethyl)-1,2,3-tridodecoxybenzene
CID 66959757
2-[(3,4,5-trioctadecoxyphenyl)methyl]butanedioic acid
CID 135351105

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one?
The IUPAC name of (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one (CID 102420334) is (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one.
What is the SMILES notation for (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one?
The canonical SMILES for (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one is CCCCCCCCCCCCCCCCCCOc1cc(C/C(C(C)=O)=C(\C)O)cc(OCCCCCCCCCCCCCCCCCC)c1OCCCCCCCCCCCCCCCCCC.
What is the InChIKey of (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one?
The InChIKey is QNWMKOWGGXCGDI-CVMXFMACSA-N. The full InChI is InChI=1S/C66H122O5/c1-6-9-12-15-18-21-24-27-30-33-36-39-42-45-48-51-54-69-64-58-62(57-63(60(4)67)61(5)68)59-65(70-55-52-49-46-43-40-37-34-31-28-25-22-19-16-13-10-7-2)66(64)71-56-53-50-47-44-41-38-35-32-29-26-23-20-17-14-11-8-3/h58-59,67H,6-57H2,1-5H3/b63-60-.
What are the key properties of (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one?
(Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one has a molecular weight of 995.70 g/mol, XLogP of 22.57, 57 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-[(3,4,5-trioctadecoxyphenyl)methyl]pent-3-en-2-one is sourced from PubChem (CID 102420334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).