(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid

C20H30O4 — CID 10315594

IUPAC(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C20H30O4/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20(23)24)17(5)19(21)22/h8,10,12H,6-7,9,11,13H2,1-5H3,(H,21,22)(H,23,24)/b15-10+,16-12+,18-17-
InChIKeyWYCNRYCNFKZZEF-PYBNABTASA-N
MW334.46 g/mol
LogP5.28
Rot. Bonds10

About (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid

(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid (PubChem CID 10315594) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid.

Molecular Properties

Compound Name(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid
PubChem CID10315594
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/C/C(C(=O)O)=C(\C)C(=O)O
InChIInChI=1S/C20H30O4/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20(23)24)17(5)19(21)22/h8,10,12H,6-7,9,11,13H2,1-5H3,(H,21,22)(H,23,24)/b15-10+,16-12+,18-17-
InChIKeyWYCNRYCNFKZZEF-PYBNABTASA-N
XLogP5.28
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.46
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid?
The IUPAC name of (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid (CID 10315594) is (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid.
What is the SMILES notation for (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid?
The canonical SMILES for (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid is CC(C)=CCC/C(C)=C/CC/C(C)=C/C/C(C(=O)O)=C(\C)C(=O)O.
What is the InChIKey of (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid?
The InChIKey is WYCNRYCNFKZZEF-PYBNABTASA-N. The full InChI is InChI=1S/C20H30O4/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-18(20(23)24)17(5)19(21)22/h8,10,12H,6-7,9,11,13H2,1-5H3,(H,21,22)(H,23,24)/b15-10+,16-12+,18-17-.
What are the key properties of (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid?
(Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid has a molecular weight of 334.46 g/mol, XLogP of 5.28, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]but-2-enedioic acid is sourced from PubChem (CID 10315594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).