(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid

C21H26O3 — CID 59446216

IUPAC(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILESCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O
InChIInChI=1S/C21H26O3/c1-16(12-8-14-18(3)20(5)22)10-6-7-11-17(2)13-9-15-19(4)21(23)24/h6-15H,1-5H3,(H,23,24)/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+,19-15+
InChIKeyCLQUXPCLMKNWIC-QTNXRKSWSA-N
MW326.44 g/mol
LogP5.11
Rot. Bonds8

About (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid

(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid (PubChem CID 59446216) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
PubChem CID59446216
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid
SMILESCC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O
InChIInChI=1S/C21H26O3/c1-16(12-8-14-18(3)20(5)22)10-6-7-11-17(2)13-9-15-19(4)21(23)24/h6-15H,1-5H3,(H,23,24)/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+,19-15+
InChIKeyCLQUXPCLMKNWIC-QTNXRKSWSA-N
XLogP5.11
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
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,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid?
The IUPAC name of (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid (CID 59446216) is (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid?
The canonical SMILES for (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid is CC(=O)/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)O.
What is the InChIKey of (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid?
The InChIKey is CLQUXPCLMKNWIC-QTNXRKSWSA-N. The full InChI is InChI=1S/C21H26O3/c1-16(12-8-14-18(3)20(5)22)10-6-7-11-17(2)13-9-15-19(4)21(23)24/h6-15H,1-5H3,(H,23,24)/b7-6+,12-8+,13-9+,16-10+,17-11+,18-14+,19-15+.
What are the key properties of (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid?
(2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid has a molecular weight of 326.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethyl-16-oxoheptadeca-2,4,6,8,10,12,14-heptaenoic acid is sourced from PubChem (CID 59446216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).