methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate

C25H34O5 — CID 166964069

IUPACmethyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)CCOc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C25H34O5/c1-3-4-7-10-22(26)11-8-5-6-9-12-23(27)19-20-30-24-16-13-21(14-17-24)15-18-25(28)29-2/h4-9,11-14,16-17,22-23,26-27H,3,10,15,18-20H2,1-2H3/b6-5-,7-4-,11-8+,12-9+/t22-,23+/m0/s1
InChIKeyXSOHYVFDUFKUJU-CMPDNCRRSA-N
MW414.54 g/mol
LogP4.31
Rot. Bonds14

About methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate

methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate (PubChem CID 166964069) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate
PubChem CID166964069
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Namemethyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate
SMILESCC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)CCOc1ccc(CCC(=O)OC)cc1
InChIInChI=1S/C25H34O5/c1-3-4-7-10-22(26)11-8-5-6-9-12-23(27)19-20-30-24-16-13-21(14-17-24)15-18-25(28)29-2/h4-9,11-14,16-17,22-23,26-27H,3,10,15,18-20H2,1-2H3/b6-5-,7-4-,11-8+,12-9+/t22-,23+/m0/s1
InChIKeyXSOHYVFDUFKUJU-CMPDNCRRSA-N
XLogP4.31
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(4-propoxyphenyl)propanoate
CID 22949961
methyl 3-[4-(2-chloroethoxy)phenyl]propanoate
CID 67053705
methyl 3-(4-but-2-enoxyphenyl)propanoate
CID 71395339
methyl 3-(4-heptoxyphenyl)propanoate
CID 82646253
methyl 3-[4-(11-methyldodecoxy)phenyl]propanoate
CID 15616993
methyl (4Z,7Z,10R,11E,13Z,16Z,19Z)-10-hydroxydocosa-4,7,11,13,16,19-hexaenoate
CID 100975957
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate
CID 25271656
methyl 3-[4-(2-butoxy-2-oxoethoxy)phenyl]propanoate
CID 143068523
methyl 3-[4-[3-(3-hydroxypropylamino)propoxy]phenyl]propanoate
CID 70495542
methyl 3-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]propanoate;hydrochloride
CID 71316422
methyl 4-[4-[3-(ethylamino)butyl]phenoxy]butanoate
CID 60881948
methyl 3-[4-[3-[4-(1-hydroxy-4-phenylbutyl)phenoxy]propoxy]phenyl]propanoate
CID 54295592

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate?
The IUPAC name of methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate (CID 166964069) is methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate?
The canonical SMILES for methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate is CC/C=C\C[C@H](O)/C=C/C=C\C=C\[C@@H](O)CCOc1ccc(CCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate?
The InChIKey is XSOHYVFDUFKUJU-CMPDNCRRSA-N. The full InChI is InChI=1S/C25H34O5/c1-3-4-7-10-22(26)11-8-5-6-9-12-23(27)19-20-30-24-16-13-21(14-17-24)15-18-25(28)29-2/h4-9,11-14,16-17,22-23,26-27H,3,10,15,18-20H2,1-2H3/b6-5-,7-4-,11-8+,12-9+/t22-,23+/m0/s1.
What are the key properties of methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate?
methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate has a molecular weight of 414.54 g/mol, XLogP of 4.31, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(3S,4E,6Z,8E,10S,12Z)-3,10-dihydroxypentadeca-4,6,8,12-tetraenoxy]phenyl]propanoate is sourced from PubChem (CID 166964069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).