heptacosa-14,17-dienoic acid

C27H50O2 — CID 169276989

IUPACheptacosa-14,17-dienoic acid
SMILESCCCCCCCCCC=CCC=CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C27H50O2/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/h10-11,13-14H,2-9,12,15-26H2,1H3,(H,28,29)
InChIKeyVHEFXBYKULIITC-UHFFFAOYSA-N
MW406.70 g/mol
LogP9.40
Rot. Bonds23

About heptacosa-14,17-dienoic acid

heptacosa-14,17-dienoic acid (PubChem CID 169276989) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is heptacosa-14,17-dienoic acid.

Molecular Properties

Compound Nameheptacosa-14,17-dienoic acid
PubChem CID169276989
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Nameheptacosa-14,17-dienoic acid
SMILESCCCCCCCCCC=CCC=CCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C27H50O2/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/h10-11,13-14H,2-9,12,15-26H2,1H3,(H,28,29)
InChIKeyVHEFXBYKULIITC-UHFFFAOYSA-N
XLogP9.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds23
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.70
LogP ≤ 59.40
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

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800
triaconta-13,16,19-trienoic acid
CID 169277220

Frequently Asked Questions

What is the IUPAC name of heptacosa-14,17-dienoic acid?
The IUPAC name of heptacosa-14,17-dienoic acid (CID 169276989) is heptacosa-14,17-dienoic acid.
What is the SMILES notation for heptacosa-14,17-dienoic acid?
The canonical SMILES for heptacosa-14,17-dienoic acid is CCCCCCCCCC=CCC=CCCCCCCCCCCCCC(=O)O.
What is the InChIKey of heptacosa-14,17-dienoic acid?
The InChIKey is VHEFXBYKULIITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O2/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/h10-11,13-14H,2-9,12,15-26H2,1H3,(H,28,29).
What are the key properties of heptacosa-14,17-dienoic acid?
heptacosa-14,17-dienoic acid has a molecular weight of 406.70 g/mol, XLogP of 9.40, 23 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for heptacosa-14,17-dienoic acid is sourced from PubChem (CID 169276989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).