(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid

C20H32O4 — CID 21242310

IUPAC(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(=O)O)OC1CCCCO1
InChIInChI=1S/C20H32O4/c1-15(2)18(24-20-10-5-6-13-23-20)12-11-16(3)8-7-9-17(4)14-19(21)22/h8,14,18,20H,1,5-7,9-13H2,2-4H3,(H,21,22)/b16-8+,17-14+
InChIKeyAELOLGXHCKZBEY-IFTYSCLRSA-N
MW336.47 g/mol
LogP5.01
Rot. Bonds10

About (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid

(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid (PubChem CID 21242310) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid.

Molecular Properties

Compound Name(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid
PubChem CID21242310
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid
SMILESC=C(C)C(CC/C(C)=C/CC/C(C)=C/C(=O)O)OC1CCCCO1
InChIInChI=1S/C20H32O4/c1-15(2)18(24-20-10-5-6-13-23-20)12-11-16(3)8-7-9-17(4)14-19(21)22/h8,14,18,20H,1,5-7,9-13H2,2-4H3,(H,21,22)/b16-8+,17-14+
InChIKeyAELOLGXHCKZBEY-IFTYSCLRSA-N
XLogP5.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.47
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid?
The IUPAC name of (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid (CID 21242310) is (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid.
What is the SMILES notation for (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid?
The canonical SMILES for (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid is C=C(C)C(CC/C(C)=C/CC/C(C)=C/C(=O)O)OC1CCCCO1.
What is the InChIKey of (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid?
The InChIKey is AELOLGXHCKZBEY-IFTYSCLRSA-N. The full InChI is InChI=1S/C20H32O4/c1-15(2)18(24-20-10-5-6-13-23-20)12-11-16(3)8-7-9-17(4)14-19(21)22/h8,14,18,20H,1,5-7,9-13H2,2-4H3,(H,21,22)/b16-8+,17-14+.
What are the key properties of (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid?
(2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid has a molecular weight of 336.47 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E)-3,7,11-trimethyl-10-(oxan-2-yloxy)dodeca-2,6,11-trienoic acid is sourced from PubChem (CID 21242310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).