2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid

C20H32O4 — CID 22404036

IUPAC2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18(20(23)24)13-14-19(21)22/h7,9,11,18H,5-6,8,10,12-14H2,1-4H3,(H,21,22)(H,23,24)/b16-9+,17-11+
InChIKeyGFMKHDDCYNKRBA-BTMZFSHUSA-N
MW336.47 g/mol
LogP5.36
Rot. Bonds12

About 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid

2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid (PubChem CID 22404036) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid.

Molecular Properties

Compound Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid
PubChem CID22404036
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCC(=O)O)C(=O)O
InChIInChI=1S/C20H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18(20(23)24)13-14-19(21)22/h7,9,11,18H,5-6,8,10,12-14H2,1-4H3,(H,21,22)(H,23,24)/b16-9+,17-11+
InChIKeyGFMKHDDCYNKRBA-BTMZFSHUSA-N
XLogP5.36
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid?
The IUPAC name of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid (CID 22404036) is 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid.
What is the SMILES notation for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid?
The canonical SMILES for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid?
The InChIKey is GFMKHDDCYNKRBA-BTMZFSHUSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(2)7-5-8-16(3)9-6-10-17(4)11-12-18(20(23)24)13-14-19(21)22/h7,9,11,18H,5-6,8,10,12-14H2,1-4H3,(H,21,22)(H,23,24)/b16-9+,17-11+.
What are the key properties of 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid?
2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid has a molecular weight of 336.47 g/mol, XLogP of 5.36, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pentanedioic acid is sourced from PubChem (CID 22404036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).