(7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one

C29H53FO3 — CID 130428285

IUPAC(7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one
SMILESCOC(C)(C)CCOC(C)(C)C(=O)CCC/C=C\CCCCCCC/C=C\CCCCCF
InChIInChI=1S/C29H53FO3/c1-28(2,32-5)24-26-33-29(3,4)27(31)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-25-30/h12,14-15,17H,6-11,13,16,18-26H2,1-5H3/b14-12-,17-15-
InChIKeyBYPBLPZQUQJSQF-NERFDCTISA-N
MW468.74 g/mol
LogP8.71
Rot. Bonds23

About (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one

(7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one (PubChem CID 130428285) has the molecular formula C29H53FO3 and a molecular weight of 468.74 g/mol. Its IUPAC name is (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one.

Molecular Properties

Compound Name(7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one
PubChem CID130428285
Molecular FormulaC29H53FO3
Molecular Weight468.74 g/mol
Exact Mass468.40
IUPAC Name(7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one
SMILESCOC(C)(C)CCOC(C)(C)C(=O)CCC/C=C\CCCCCCC/C=C\CCCCCF
InChIInChI=1S/C29H53FO3/c1-28(2,32-5)24-26-33-29(3,4)27(31)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-25-30/h12,14-15,17H,6-11,13,16,18-26H2,1-5H3/b14-12-,17-15-
InChIKeyBYPBLPZQUQJSQF-NERFDCTISA-N
XLogP8.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.74
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one?
The IUPAC name of (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one (CID 130428285) is (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one.
What is the SMILES notation for (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one?
The canonical SMILES for (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one is COC(C)(C)CCOC(C)(C)C(=O)CCC/C=C\CCCCCCC/C=C\CCCCCF.
What is the InChIKey of (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one?
The InChIKey is BYPBLPZQUQJSQF-NERFDCTISA-N. The full InChI is InChI=1S/C29H53FO3/c1-28(2,32-5)24-26-33-29(3,4)27(31)23-21-19-17-15-13-11-9-7-6-8-10-12-14-16-18-20-22-25-30/h12,14-15,17H,6-11,13,16,18-26H2,1-5H3/b14-12-,17-15-.
What are the key properties of (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one?
(7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one has a molecular weight of 468.74 g/mol, XLogP of 8.71, 23 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7Z,16Z)-22-fluoro-2-(3-methoxy-3-methylbutoxy)-2-methyldocosa-7,16-dien-3-one is sourced from PubChem (CID 130428285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).