methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate

C22H26O5 — CID 10915635

IUPACmethyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate
SMILESCOCOCc1ccc(/C=C/CCC(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H26O5/c1-25-16-27-15-18-9-7-17(8-10-18)5-3-4-6-21(23)19-11-13-20(14-12-19)22(24)26-2/h3,5,7-14,21,23H,4,6,15-16H2,1-2H3/b5-3+
InChIKeyJXZVDMPIVZUPRO-HWKANZROSA-N
MW370.45 g/mol
LogP4.12
Rot. Bonds10

About methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate

methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate (PubChem CID 10915635) has the molecular formula C22H26O5 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate
PubChem CID10915635
Molecular FormulaC22H26O5
Molecular Weight370.45 g/mol
Exact Mass370.18
IUPAC Namemethyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate
SMILESCOCOCc1ccc(/C=C/CCC(O)c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C22H26O5/c1-25-16-27-15-18-9-7-17(8-10-18)5-3-4-6-21(23)19-11-13-20(14-12-19)22(24)26-2/h3,5,7-14,21,23H,4,6,15-16H2,1-2H3/b5-3+
InChIKeyJXZVDMPIVZUPRO-HWKANZROSA-N
XLogP4.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(E)-3-methoxyprop-1-enyl]benzoate
CID 23294752
methyl 4-but-1-enylbenzoate
CID 69135322
methyl 4-[(E)-5-bromopent-1-enyl]benzoate
CID 21108951
methyl 4-(6-hydroxyhex-1-enyl)benzoate
CID 67163381
(E,1S,3S)-5-[4-(methoxymethoxymethyl)phenyl]-1,3-diphenylpent-4-en-1-ol
CID 102589015
(E)-5-(4-methoxyphenyl)-1-phenylpent-4-en-1-ol
CID 22559360
methyl 4-[hydroxy-[4-(methylperoxymethyl)phenyl]methyl]benzoate
CID 89207897
methyl 4-[(1S)-2-amino-1-hydroxyethyl]benzoate
CID 94590796
methyl 4-[(E,3S)-3-hydroxybut-1-enyl]benzoate
CID 177480550
methyl 4-[(1S)-1-hydroxy-3-methylbutyl]benzoate
CID 124565441
(E)-3-[4-[(E)-(4-methoxycarbonylphenyl)methoxyiminomethyl]phenyl]prop-2-enoic acid
CID 87528511
1,4-bis(methoxymethoxymethyl)benzene
CID 121009952

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate (CID 10915635) is methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate is COCOCc1ccc(/C=C/CCC(O)c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate?
The InChIKey is JXZVDMPIVZUPRO-HWKANZROSA-N. The full InChI is InChI=1S/C22H26O5/c1-25-16-27-15-18-9-7-17(8-10-18)5-3-4-6-21(23)19-11-13-20(14-12-19)22(24)26-2/h3,5,7-14,21,23H,4,6,15-16H2,1-2H3/b5-3+.
What are the key properties of methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate?
methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate has a molecular weight of 370.45 g/mol, XLogP of 4.12, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-1-hydroxy-5-[4-(methoxymethoxymethyl)phenyl]pent-4-enyl]benzoate is sourced from PubChem (CID 10915635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).