heptacosa-12,14-dienoic acid

C27H50O2 — CID 172824582

IUPACheptacosa-12,14-dienoic acid
SMILESCCCCCCCCCCCCC=CC=CCCCCCCCCCCC(=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/h13-16H,2-12,17-26H2,1H3,(H,28,29)
InChIKeyURMUVWQUFUAAJM-UHFFFAOYSA-N
MW406.70 g/mol
LogP9.40
Rot. Bonds23

About heptacosa-12,14-dienoic acid

heptacosa-12,14-dienoic acid (PubChem CID 172824582) has the molecular formula C27H50O2 and a molecular weight of 406.70 g/mol. Its IUPAC name is heptacosa-12,14-dienoic acid.

Molecular Properties

Compound Nameheptacosa-12,14-dienoic acid
PubChem CID172824582
Molecular FormulaC27H50O2
Molecular Weight406.70 g/mol
Exact Mass406.38
IUPAC Nameheptacosa-12,14-dienoic acid
SMILESCCCCCCCCCCCCC=CC=CCCCCCCCCCCC(=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/h13-16H,2-12,17-26H2,1H3,(H,28,29)
InChIKeyURMUVWQUFUAAJM-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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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CID 102012523
icosa-8,10,14-trienoic acid
CID 162425913
(5E,7Z)-hexadeca-5,7-dienoic acid
CID 87408185
(5E,7E)-docosa-5,7-dienoic acid
CID 118460642
pentadeca-5,7-dienoic acid
CID 123590047
copper;(Z)-docos-13-enoic acid
CID 174615859
(5Z,9Z,19Z,21Z)-octacosa-5,9,19,21-tetraenoic acid
CID 100915751
copper;iron;(Z)-octadec-9-enoic acid
CID 174924347
(6E,8E,10E)-pentadeca-6,8,10-trienoic acid
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(10E,12Z)-hexadeca-10,12-dienoic acid
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Frequently Asked Questions

What is the IUPAC name of heptacosa-12,14-dienoic acid?
The IUPAC name of heptacosa-12,14-dienoic acid (CID 172824582) is heptacosa-12,14-dienoic acid.
What is the SMILES notation for heptacosa-12,14-dienoic acid?
The canonical SMILES for heptacosa-12,14-dienoic acid is CCCCCCCCCCCCC=CC=CCCCCCCCCCCC(=O)O.
What is the InChIKey of heptacosa-12,14-dienoic acid?
The InChIKey is URMUVWQUFUAAJM-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/h13-16H,2-12,17-26H2,1H3,(H,28,29).
What are the key properties of heptacosa-12,14-dienoic acid?
heptacosa-12,14-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-12,14-dienoic acid is sourced from PubChem (CID 172824582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).