(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid

C28H44O4 — CID 12073778

IUPAC(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
SMILESO=C(O)CCCCCCCC/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/C28H44O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-10H,11-26H2,(H,29,30)(H,31,32)/b2-1+,5-3+,6-4+,9-7+,10-8+
InChIKeyBTWMLXGZJLGGRP-CLQTYQDTSA-N
MW444.66 g/mol
LogP8.18
Rot. Bonds22

About (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid

(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid (PubChem CID 12073778) has the molecular formula C28H44O4 and a molecular weight of 444.66 g/mol. Its IUPAC name is (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid.

Molecular Properties

Compound Name(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
PubChem CID12073778
Molecular FormulaC28H44O4
Molecular Weight444.66 g/mol
Exact Mass444.32
IUPAC Name(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid
SMILESO=C(O)CCCCCCCC/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/C28H44O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-10H,11-26H2,(H,29,30)(H,31,32)/b2-1+,5-3+,6-4+,9-7+,10-8+
InChIKeyBTWMLXGZJLGGRP-CLQTYQDTSA-N
XLogP8.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.66
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid with MolForge

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Related Compounds

(13E,15E)-octadeca-13,15,17-trienoic acid
CID 87408456
(7E,9E,11Z,13E,15E,17Z)-icosa-7,9,11,13,15,17-hexaenoic acid
CID 138240302
(9E,11Z,13Z,15Z)-octadeca-9,11,13,15-tetraenoic acid
CID 35025837
(2E,4E,6E,8E)-octadeca-2,4,6,8-tetraenedioic acid
CID 87404974
nonadeca-2,4,6-trienedioic acid
CID 123861344
(2E,4E,6E)-heptadeca-2,4,6-trienedioic acid
CID 87404781
tetradeca-2,4,6-trienedioic acid
CID 123267309
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
trideca-9,11-dienoic acid
CID 56613919

Frequently Asked Questions

What is the IUPAC name of (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid?
The IUPAC name of (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid (CID 12073778) is (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid.
What is the SMILES notation for (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid?
The canonical SMILES for (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid is O=C(O)CCCCCCCC/C=C/C=C/C=C/C=C/C=C/CCCCCCCCC(=O)O.
What is the InChIKey of (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid?
The InChIKey is BTWMLXGZJLGGRP-CLQTYQDTSA-N. The full InChI is InChI=1S/C28H44O4/c29-27(30)25-23-21-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-22-24-26-28(31)32/h1-10H,11-26H2,(H,29,30)(H,31,32)/b2-1+,5-3+,6-4+,9-7+,10-8+.
What are the key properties of (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid?
(10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid has a molecular weight of 444.66 g/mol, XLogP of 8.18, 22 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (10E,12E,14E,16E,18E)-octacosa-10,12,14,16,18-pentaenedioic acid is sourced from PubChem (CID 12073778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).