octa-2,4,7-trienoic acid

C8H10O2 — CID 173345547

IUPACocta-2,4,7-trienoic acid
SMILESC=CCC=CC=CC(=O)O
InChIInChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2,4-7H,1,3H2,(H,9,10)
InChIKeyJUWYMZLFCJJAAI-UHFFFAOYSA-N
MW138.17 g/mol
LogP1.76
Rot. Bonds4

About octa-2,4,7-trienoic acid

octa-2,4,7-trienoic acid (PubChem CID 173345547) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is octa-2,4,7-trienoic acid.

Molecular Properties

Compound Nameocta-2,4,7-trienoic acid
PubChem CID173345547
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Nameocta-2,4,7-trienoic acid
SMILESC=CCC=CC=CC(=O)O
InChIInChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2,4-7H,1,3H2,(H,9,10)
InChIKeyJUWYMZLFCJJAAI-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

deca-2,4,7-trienoic acid
CID 54400863
(2E,4E)-(1,6-13C2)hexa-2,4-dienedioic acid
CID 101364163
hexa-2,4-dienedioic acid
CID 310
6-oxohexadeca-7,9,12,15-tetraenoic acid
CID 162951018
deca-3,6,9-trien-2-one
CID 139932510
(3Z,5Z)-2-methylnona-1,3,5,8-tetraene
CID 144596669
(4Z)-octa-1,4,7-trien-3-one
CID 134866608
(2E)-1-trimethylsilylhexa-2,5-dien-1-one
CID 11126675
acetic acid;hexa-1,4-diene
CID 174398643
docosa-2,4,7,9,13,16,19-heptaenoic acid
CID 173077864
hepta-2,5-dienedioic acid
CID 74058962
(E)-but-2-enedioic acid;formaldehyde
CID 88669172

Frequently Asked Questions

What is the IUPAC name of octa-2,4,7-trienoic acid?
The IUPAC name of octa-2,4,7-trienoic acid (CID 173345547) is octa-2,4,7-trienoic acid.
What is the SMILES notation for octa-2,4,7-trienoic acid?
The canonical SMILES for octa-2,4,7-trienoic acid is C=CCC=CC=CC(=O)O.
What is the InChIKey of octa-2,4,7-trienoic acid?
The InChIKey is JUWYMZLFCJJAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-2-3-4-5-6-7-8(9)10/h2,4-7H,1,3H2,(H,9,10).
What are the key properties of octa-2,4,7-trienoic acid?
octa-2,4,7-trienoic acid has a molecular weight of 138.17 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for octa-2,4,7-trienoic acid is sourced from PubChem (CID 173345547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).