deca-2,4,6-trienoic acid;toluene

C17H22O2 — CID 86643557

IUPACdeca-2,4,6-trienoic acid;toluene
SMILESCCCC=CC=CC=CC(=O)O.Cc1ccccc1
InChIInChI=1S/C10H14O2.C7H8/c1-2-3-4-5-6-7-8-9-10(11)12;1-7-5-3-2-4-6-7/h4-9H,2-3H2,1H3,(H,11,12);2-6H,1H3
InChIKeyPRKSZDZSGYCSAZ-UHFFFAOYSA-N
MW258.36 g/mol
LogP4.53
Rot. Bonds5

About deca-2,4,6-trienoic acid;toluene

deca-2,4,6-trienoic acid;toluene (PubChem CID 86643557) has the molecular formula C17H22O2 and a molecular weight of 258.36 g/mol. Its IUPAC name is deca-2,4,6-trienoic acid;toluene.

Molecular Properties

Compound Namedeca-2,4,6-trienoic acid;toluene
PubChem CID86643557
Molecular FormulaC17H22O2
Molecular Weight258.36 g/mol
Exact Mass258.16
IUPAC Namedeca-2,4,6-trienoic acid;toluene
SMILESCCCC=CC=CC=CC(=O)O.Cc1ccccc1
InChIInChI=1S/C10H14O2.C7H8/c1-2-3-4-5-6-7-8-9-10(11)12;1-7-5-3-2-4-6-7/h4-9H,2-3H2,1H3,(H,11,12);2-6H,1H3
InChIKeyPRKSZDZSGYCSAZ-UHFFFAOYSA-N
XLogP4.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
heptadeca-2,4,6-trienoic acid
CID 54182900
(2Z,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 142697366
(2E,4Z,6Z,8E,10Z)-docosa-2,4,6,8,10-pentaenoic acid
CID 122652082
docosa-2,4,6,8-tetraenoic acid
CID 158920983
(2E,4E)-docosa-2,4,6,8,10-pentaenoic acid
CID 156787428
(2E)-octadeca-2,4,6,8-tetraenoic acid
CID 89498479
tricosa-2,4,6,8-tetraenoic acid
CID 53406034
(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
CID 18424809
(2E,4E,6Z,8Z,10Z,12E)-docosa-2,4,6,8,10,12-hexaenoic acid
CID 175729583
(2E,4Z,6Z,8E)-hexadeca-2,4,6,8-tetraenoic acid
CID 21158972
nonacosa-2,4,6-trienoic acid
CID 54271388

Frequently Asked Questions

What is the IUPAC name of deca-2,4,6-trienoic acid;toluene?
The IUPAC name of deca-2,4,6-trienoic acid;toluene (CID 86643557) is deca-2,4,6-trienoic acid;toluene.
What is the SMILES notation for deca-2,4,6-trienoic acid;toluene?
The canonical SMILES for deca-2,4,6-trienoic acid;toluene is CCCC=CC=CC=CC(=O)O.Cc1ccccc1.
What is the InChIKey of deca-2,4,6-trienoic acid;toluene?
The InChIKey is PRKSZDZSGYCSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2.C7H8/c1-2-3-4-5-6-7-8-9-10(11)12;1-7-5-3-2-4-6-7/h4-9H,2-3H2,1H3,(H,11,12);2-6H,1H3.
What are the key properties of deca-2,4,6-trienoic acid;toluene?
deca-2,4,6-trienoic acid;toluene has a molecular weight of 258.36 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for deca-2,4,6-trienoic acid;toluene is sourced from PubChem (CID 86643557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).