(23E,29E)-heptatriaconta-23,29-dienoic acid

C37H70O2 — CID 87652352

IUPAC(23E,29E)-heptatriaconta-23,29-dienoic acid
SMILESCCCCCCC/C=C/CCCC/C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h8-9,14-15H,2-7,10-13,16-36H2,1H3,(H,38,39)/b9-8+,15-14+
InChIKeyCAXBEMZMYXOMTR-IDRAWEHWSA-N
MW546.97 g/mol
LogP13.30
Rot. Bonds33

About (23E,29E)-heptatriaconta-23,29-dienoic acid

(23E,29E)-heptatriaconta-23,29-dienoic acid (PubChem CID 87652352) has the molecular formula C37H70O2 and a molecular weight of 546.97 g/mol. Its IUPAC name is (23E,29E)-heptatriaconta-23,29-dienoic acid.

Molecular Properties

Compound Name(23E,29E)-heptatriaconta-23,29-dienoic acid
PubChem CID87652352
Molecular FormulaC37H70O2
Molecular Weight546.97 g/mol
Exact Mass546.54
IUPAC Name(23E,29E)-heptatriaconta-23,29-dienoic acid
SMILESCCCCCCC/C=C/CCCC/C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C37H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h8-9,14-15H,2-7,10-13,16-36H2,1H3,(H,38,39)/b9-8+,15-14+
InChIKeyCAXBEMZMYXOMTR-IDRAWEHWSA-N
XLogP13.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.97
LogP ≤ 513.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
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CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642
icos-8-enoic acid
CID 53436342

Frequently Asked Questions

What is the IUPAC name of (23E,29E)-heptatriaconta-23,29-dienoic acid?
The IUPAC name of (23E,29E)-heptatriaconta-23,29-dienoic acid (CID 87652352) is (23E,29E)-heptatriaconta-23,29-dienoic acid.
What is the SMILES notation for (23E,29E)-heptatriaconta-23,29-dienoic acid?
The canonical SMILES for (23E,29E)-heptatriaconta-23,29-dienoic acid is CCCCCCC/C=C/CCCC/C=C/CCCCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (23E,29E)-heptatriaconta-23,29-dienoic acid?
The InChIKey is CAXBEMZMYXOMTR-IDRAWEHWSA-N. The full InChI is InChI=1S/C37H70O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37(38)39/h8-9,14-15H,2-7,10-13,16-36H2,1H3,(H,38,39)/b9-8+,15-14+.
What are the key properties of (23E,29E)-heptatriaconta-23,29-dienoic acid?
(23E,29E)-heptatriaconta-23,29-dienoic acid has a molecular weight of 546.97 g/mol, XLogP of 13.30, 33 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (23E,29E)-heptatriaconta-23,29-dienoic acid is sourced from PubChem (CID 87652352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).