(6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one

C18H31FO2 — CID 167084332

IUPAC(6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one
SMILESCCC(CC)=C(C)C(=O)/C=C\C(CO)C(F)(CC)C(C)C
InChIInChI=1S/C18H31FO2/c1-7-15(8-2)14(6)17(21)11-10-16(12-20)18(19,9-3)13(4)5/h10-11,13,16,20H,7-9,12H2,1-6H3/b11-10-
InChIKeyQGVNAGNSFCAHKA-KHPPLWFESA-N
MW298.44 g/mol
LogP4.63
Rot. Bonds9

About (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one

(6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one (PubChem CID 167084332) has the molecular formula C18H31FO2 and a molecular weight of 298.44 g/mol. Its IUPAC name is (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one.

Molecular Properties

Compound Name(6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one
PubChem CID167084332
Molecular FormulaC18H31FO2
Molecular Weight298.44 g/mol
Exact Mass298.23
IUPAC Name(6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one
SMILESCCC(CC)=C(C)C(=O)/C=C\C(CO)C(F)(CC)C(C)C
InChIInChI=1S/C18H31FO2/c1-7-15(8-2)14(6)17(21)11-10-16(12-20)18(19,9-3)13(4)5/h10-11,13,16,20H,7-9,12H2,1-6H3/b11-10-
InChIKeyQGVNAGNSFCAHKA-KHPPLWFESA-N
XLogP4.63
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one?
The IUPAC name of (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one (CID 167084332) is (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one.
What is the SMILES notation for (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one?
The canonical SMILES for (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one is CCC(CC)=C(C)C(=O)/C=C\C(CO)C(F)(CC)C(C)C.
What is the InChIKey of (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one?
The InChIKey is QGVNAGNSFCAHKA-KHPPLWFESA-N. The full InChI is InChI=1S/C18H31FO2/c1-7-15(8-2)14(6)17(21)11-10-16(12-20)18(19,9-3)13(4)5/h10-11,13,16,20H,7-9,12H2,1-6H3/b11-10-.
What are the key properties of (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one?
(6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one has a molecular weight of 298.44 g/mol, XLogP of 4.63, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-3,9-diethyl-9-fluoro-8-(hydroxymethyl)-4,10-dimethylundeca-3,6-dien-5-one is sourced from PubChem (CID 167084332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).