(5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one

C24H34O2 — CID 89330333

IUPAC(5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one
SMILESC=C(OCC)/C(C)=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CCC
InChIInChI=1S/C24H34O2/c1-8-13-24(25)21(5)17-12-16-19(3)14-10-11-15-20(4)18-22(6)23(7)26-9-2/h10-12,14-18H,7-9,13H2,1-6H3/b11-10+,16-12+,19-14+,20-15+,21-17+,22-18+
InChIKeyTUGHAARRGBIDMQ-JBGVPPHESA-N
MW354.53 g/mol
LogP6.80
Rot. Bonds11

About (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one

(5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one (PubChem CID 89330333) has the molecular formula C24H34O2 and a molecular weight of 354.53 g/mol. Its IUPAC name is (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one.

Molecular Properties

Compound Name(5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one
PubChem CID89330333
Molecular FormulaC24H34O2
Molecular Weight354.53 g/mol
Exact Mass354.26
IUPAC Name(5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one
SMILESC=C(OCC)/C(C)=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CCC
InChIInChI=1S/C24H34O2/c1-8-13-24(25)21(5)17-12-16-19(3)14-10-11-15-20(4)18-22(6)23(7)26-9-2/h10-12,14-18H,7-9,13H2,1-6H3/b11-10+,16-12+,19-14+,20-15+,21-17+,22-18+
InChIKeyTUGHAARRGBIDMQ-JBGVPPHESA-N
XLogP6.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one?
The IUPAC name of (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one (CID 89330333) is (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one.
What is the SMILES notation for (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one?
The canonical SMILES for (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one is C=C(OCC)/C(C)=C/C(C)=C/C=C/C=C(C)/C=C/C=C(\C)C(=O)CCC.
What is the InChIKey of (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one?
The InChIKey is TUGHAARRGBIDMQ-JBGVPPHESA-N. The full InChI is InChI=1S/C24H34O2/c1-8-13-24(25)21(5)17-12-16-19(3)14-10-11-15-20(4)18-22(6)23(7)26-9-2/h10-12,14-18H,7-9,13H2,1-6H3/b11-10+,16-12+,19-14+,20-15+,21-17+,22-18+.
What are the key properties of (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one?
(5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one has a molecular weight of 354.53 g/mol, XLogP of 6.80, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,7E,9E,11E,13E,15E)-17-ethoxy-5,9,14,16-tetramethyloctadeca-5,7,9,11,13,15,17-heptaen-4-one is sourced from PubChem (CID 89330333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).