(2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid

C20H28O3 — CID 11723307

IUPAC(2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid
SMILESC/C(=C\CC/C(C)=C/Cc1occc1C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C20H28O3/c1-15(9-6-10-18(4)20(21)22)7-5-8-16(2)11-12-19-17(3)13-14-23-19/h7,10-11,13-14H,5-6,8-9,12H2,1-4H3,(H,21,22)/b15-7+,16-11+,18-10+
InChIKeyBMGJSWCTAGIXJL-NIAATNHFSA-N
MW316.44 g/mol
LogP5.61
Rot. Bonds9

About (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid

(2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid (PubChem CID 11723307) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid.

Molecular Properties

Compound Name(2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid
PubChem CID11723307
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid
SMILESC/C(=C\CC/C(C)=C/Cc1occc1C)CC/C=C(\C)C(=O)O
InChIInChI=1S/C20H28O3/c1-15(9-6-10-18(4)20(21)22)7-5-8-16(2)11-12-19-17(3)13-14-23-19/h7,10-11,13-14H,5-6,8-9,12H2,1-4H3,(H,21,22)/b15-7+,16-11+,18-10+
InChIKeyBMGJSWCTAGIXJL-NIAATNHFSA-N
XLogP5.61
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.44
LogP ≤ 55.61
H-Bond Donors ≤ 51
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 (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid?
The IUPAC name of (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid (CID 11723307) is (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid.
What is the SMILES notation for (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid?
The canonical SMILES for (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid is C/C(=C\CC/C(C)=C/Cc1occc1C)CC/C=C(\C)C(=O)O.
What is the InChIKey of (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid?
The InChIKey is BMGJSWCTAGIXJL-NIAATNHFSA-N. The full InChI is InChI=1S/C20H28O3/c1-15(9-6-10-18(4)20(21)22)7-5-8-16(2)11-12-19-17(3)13-14-23-19/h7,10-11,13-14H,5-6,8-9,12H2,1-4H3,(H,21,22)/b15-7+,16-11+,18-10+.
What are the key properties of (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid?
(2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid has a molecular weight of 316.44 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,10E)-2,6,10-trimethyl-12-(3-methylfuran-2-yl)dodeca-2,6,10-trienoic acid is sourced from PubChem (CID 11723307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).