(Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one

C18H31FO2 — CID 167209735

IUPAC(Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one
SMILESCCC(CC(C)(C)F)/C(=C/C(=O)CCC1CCCC1)OC
InChIInChI=1S/C18H31FO2/c1-5-15(13-18(2,3)19)17(21-4)12-16(20)11-10-14-8-6-7-9-14/h12,14-15H,5-11,13H2,1-4H3/b17-12-
InChIKeyLQQFBVMMUUTDQW-ATVHPVEESA-N
MW298.44 g/mol
LogP5.22
Rot. Bonds9

About (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one

(Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one (PubChem CID 167209735) has the molecular formula C18H31FO2 and a molecular weight of 298.44 g/mol. Its IUPAC name is (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one.

Molecular Properties

Compound Name(Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one
PubChem CID167209735
Molecular FormulaC18H31FO2
Molecular Weight298.44 g/mol
Exact Mass298.23
IUPAC Name(Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one
SMILESCCC(CC(C)(C)F)/C(=C/C(=O)CCC1CCCC1)OC
InChIInChI=1S/C18H31FO2/c1-5-15(13-18(2,3)19)17(21-4)12-16(20)11-10-14-8-6-7-9-14/h12,14-15H,5-11,13H2,1-4H3/b17-12-
InChIKeyLQQFBVMMUUTDQW-ATVHPVEESA-N
XLogP5.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.44
LogP ≤ 55.22
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one?
The IUPAC name of (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one (CID 167209735) is (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one.
What is the SMILES notation for (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one?
The canonical SMILES for (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one is CCC(CC(C)(C)F)/C(=C/C(=O)CCC1CCCC1)OC.
What is the InChIKey of (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one?
The InChIKey is LQQFBVMMUUTDQW-ATVHPVEESA-N. The full InChI is InChI=1S/C18H31FO2/c1-5-15(13-18(2,3)19)17(21-4)12-16(20)11-10-14-8-6-7-9-14/h12,14-15H,5-11,13H2,1-4H3/b17-12-.
What are the key properties of (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one?
(Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one has a molecular weight of 298.44 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclopentyl-6-ethyl-8-fluoro-5-methoxy-8-methylnon-4-en-3-one is sourced from PubChem (CID 167209735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).