(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid

C20H26O4 — CID 10664180

IUPAC(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
SMILESO=C(O)/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H26O4/c21-20(22)12-10-8-6-4-2-1-3-5-7-9-11-17-13-14-18-19(15-17)24-16-23-18/h9-15H,1-8,16H2,(H,21,22)/b11-9+,12-10+
InChIKeyCNFPBEKNASQAAW-WGDLNXRISA-N
MW330.42 g/mol
LogP5.19
Rot. Bonds11

About (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid

(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid (PubChem CID 10664180) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid.

Molecular Properties

Compound Name(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
PubChem CID10664180
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid
SMILESO=C(O)/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C20H26O4/c21-20(22)12-10-8-6-4-2-1-3-5-7-9-11-17-13-14-18-19(15-17)24-16-23-18/h9-15H,1-8,16H2,(H,21,22)/b11-9+,12-10+
InChIKeyCNFPBEKNASQAAW-WGDLNXRISA-N
XLogP5.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.42
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

14-(1,3-benzodioxol-5-yl)tetradec-13-en-2-one
CID 71417054
(2E,8E)-9-(1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylnona-2,8-dien-1-one
CID 14162526
(2E,4E,12E)-13-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)trideca-2,4,12-trienamide
CID 6442405
(2E,15E)-16-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)hexadeca-2,4,15-trienamide
CID 6324843
(2E,4E,6E)-7-(1,3-benzodioxol-5-yl)hepta-2,4,6-trienoic acid
CID 13001439
11-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)undeca-2,4,10-trienamide
CID 585120
(2Z,4E)-5-(1,3-benzodioxol-5-yl)-3-hydroxypenta-2,4-dienoic acid
CID 175378498
(2E)-5-(1,3-benzodioxol-5-yl)-4-methylpenta-2,4-dienoic acid
CID 173186075
3-hydroxypropyl (E)-6-(1,3-benzodioxol-5-yl)hex-5-enoate
CID 10968306
(E)-12-(1,3-benzodioxol-5-yl)dodec-3-en-2-one
CID 21157979
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(E)-3-(1,3-benzodioxol-5-yl)-N-[8-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]octyl]prop-2-enamide
CID 6306583

Frequently Asked Questions

What is the IUPAC name of (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid?
The IUPAC name of (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid (CID 10664180) is (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid.
What is the SMILES notation for (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid?
The canonical SMILES for (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid is O=C(O)/C=C/CCCCCCCC/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid?
The InChIKey is CNFPBEKNASQAAW-WGDLNXRISA-N. The full InChI is InChI=1S/C20H26O4/c21-20(22)12-10-8-6-4-2-1-3-5-7-9-11-17-13-14-18-19(15-17)24-16-23-18/h9-15H,1-8,16H2,(H,21,22)/b11-9+,12-10+.
What are the key properties of (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid?
(2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid has a molecular weight of 330.42 g/mol, XLogP of 5.19, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,12E)-13-(1,3-benzodioxol-5-yl)trideca-2,12-dienoic acid is sourced from PubChem (CID 10664180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).