(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate

C43H66O5 — CID 123217724

IUPAC(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)Oc1cc(C=O)cc(OC(=O)CCCCCCCC=CCC=CCCCCC)c1
InChIInChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(45)47-40-35-39(38-44)36-41(37-40)48-43(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-38H,3-10,15-16,21-34H2,1-2H3
InChIKeyHSZXZXSMBOESCU-UHFFFAOYSA-N
MW663.00 g/mol
LogP12.94
Rot. Bonds31

About (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate

(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate (PubChem CID 123217724) has the molecular formula C43H66O5 and a molecular weight of 663.00 g/mol. Its IUPAC name is (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate.

Molecular Properties

Compound Name(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
PubChem CID123217724
Molecular FormulaC43H66O5
Molecular Weight663.00 g/mol
Exact Mass662.49
IUPAC Name(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate
SMILESCCCCCC=CCC=CCCCCCCCC(=O)Oc1cc(C=O)cc(OC(=O)CCCCCCCC=CCC=CCCCCC)c1
InChIInChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(45)47-40-35-39(38-44)36-41(37-40)48-43(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-38H,3-10,15-16,21-34H2,1-2H3
InChIKeyHSZXZXSMBOESCU-UHFFFAOYSA-N
XLogP12.94
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.00
LogP ≤ 512.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate with MolForge

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Related Compounds

[4-[2-[3,5-bis[[(Z)-octadec-9-enoyl]oxy]phenyl]ethenyl]phenyl] (Z)-octadec-9-enoate
CID 173073065
[3,5-di(octanoyloxy)phenyl] octanoate
CID 89239822
(3-hydroxy-5-propan-2-yloxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 135188325
(4-formyl-2-methoxyphenyl) (9Z,12Z)-octadeca-9,12-dienoate
CID 24858917
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
[3-[3-(dimethylamino)propanoyloxymethyl]-5-octadeca-9,12-dienoyloxyphenyl] octadeca-9,12-dienoate
CID 123733357
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196

Frequently Asked Questions

What is the IUPAC name of (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate?
The IUPAC name of (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate (CID 123217724) is (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate.
What is the SMILES notation for (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate?
The canonical SMILES for (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate is CCCCCC=CCC=CCCCCCCCC(=O)Oc1cc(C=O)cc(OC(=O)CCCCCCCC=CCC=CCCCCC)c1.
What is the InChIKey of (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate?
The InChIKey is HSZXZXSMBOESCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-42(45)47-40-35-39(38-44)36-41(37-40)48-43(46)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h11-14,17-20,35-38H,3-10,15-16,21-34H2,1-2H3.
What are the key properties of (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate?
(3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate has a molecular weight of 663.00 g/mol, XLogP of 12.94, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formyl-5-octadeca-9,12-dienoyloxyphenyl) octadeca-9,12-dienoate is sourced from PubChem (CID 123217724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).