(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate

C26H38O4 — CID 24858917

IUPAC(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(C=O)cc1OC
InChIInChI=1S/C26H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(28)30-24-20-19-23(22-27)21-25(24)29-2/h7-8,10-11,19-22H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
InChIKeyICLSCTGXDNHPKU-NQLNTKRDSA-N
MW414.59 g/mol
LogP7.23
Rot. Bonds17

About (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate

(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 24858917) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID24858917
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(C=O)cc1OC
InChIInChI=1S/C26H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(28)30-24-20-19-23(22-27)21-25(24)29-2/h7-8,10-11,19-22H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-
InChIKeyICLSCTGXDNHPKU-NQLNTKRDSA-N
XLogP7.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (9Z,12Z)-octadeca-9,12-dienoate
CID 67302613
[4-[(1E,4E)-5-(4-decanoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] decanoate
CID 118729820
(2-methoxy-4-prop-2-enylphenyl) (Z)-octadec-9-enoate
CID 67822934
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
CID 123217724
(E)-3-[3,4-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]prop-2-enoic acid
CID 171463181
[(E)-3-(4-heptanoyloxy-3-methoxyphenyl)prop-2-enyl] heptanoate
CID 86574393
[4-[(1E,6E)-7-(4-hexadecanoyloxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] hexadecanoate
CID 10079252
(4-formyl-2-methoxyphenyl) 5-hydroxyhexanoate
CID 163765604
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl octadeca-6,9-dienoate
CID 549027
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651

Frequently Asked Questions

What is the IUPAC name of (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate (CID 24858917) is (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)Oc1ccc(C=O)cc1OC.
What is the InChIKey of (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ICLSCTGXDNHPKU-NQLNTKRDSA-N. The full InChI is InChI=1S/C26H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26(28)30-24-20-19-23(22-27)21-25(24)29-2/h7-8,10-11,19-22H,3-6,9,12-18H2,1-2H3/b8-7-,11-10-.
What are the key properties of (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate?
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 414.59 g/mol, XLogP of 7.23, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 24858917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).