(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid

C18H22O4 — CID 11588258

IUPAC(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
SMILESCC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C(/C)C(=O)O
InChIInChI=1S/C18H22O4/c1-13(10-7-11-15(3)17(19)20)8-5-6-9-14(2)12-16(4)18(21)22/h5-12H,1-4H3,(H,19,20)(H,21,22)/b6-5+,10-7+,13-8+,14-9+,15-11+,16-12+
InChIKeyYXMWTLZMBLQUBZ-QPHQHPALSA-N
MW302.37 g/mol
LogP4.05
Rot. Bonds7

About (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid

(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid (PubChem CID 11588258) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
PubChem CID11588258
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid
SMILESCC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C(/C)C(=O)O
InChIInChI=1S/C18H22O4/c1-13(10-7-11-15(3)17(19)20)8-5-6-9-14(2)12-16(4)18(21)22/h5-12H,1-4H3,(H,19,20)(H,21,22)/b6-5+,10-7+,13-8+,14-9+,15-11+,16-12+
InChIKeyYXMWTLZMBLQUBZ-QPHQHPALSA-N
XLogP4.05
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid?
The IUPAC name of (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid (CID 11588258) is (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid?
The canonical SMILES for (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid is CC(/C=C/C=C(\C)C(=O)O)=C\C=C\C=C(C)\C=C(/C)C(=O)O.
What is the InChIKey of (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid?
The InChIKey is YXMWTLZMBLQUBZ-QPHQHPALSA-N. The full InChI is InChI=1S/C18H22O4/c1-13(10-7-11-15(3)17(19)20)8-5-6-9-14(2)12-16(4)18(21)22/h5-12H,1-4H3,(H,19,20)(H,21,22)/b6-5+,10-7+,13-8+,14-9+,15-11+,16-12+.
What are the key properties of (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid?
(2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid has a molecular weight of 302.37 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E)-2,4,9,13-tetramethyltetradeca-2,4,6,8,10,12-hexaenedioic acid is sourced from PubChem (CID 11588258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).