(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate

C18H24F2O3 — CID 19793829

IUPAC(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCCCC(C)=C(F)F)cc1
InChIInChI=1S/C18H24F2O3/c1-3-4-12-22-16-10-8-15(9-11-16)18(21)23-13-6-5-7-14(2)17(19)20/h8-11H,3-7,12-13H2,1-2H3
InChIKeyAPYTXYPGYJGGEZ-UHFFFAOYSA-N
MW326.38 g/mol
LogP5.36
Rot. Bonds10

About (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate

(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate (PubChem CID 19793829) has the molecular formula C18H24F2O3 and a molecular weight of 326.38 g/mol. Its IUPAC name is (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate.

Molecular Properties

Compound Name(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate
PubChem CID19793829
Molecular FormulaC18H24F2O3
Molecular Weight326.38 g/mol
Exact Mass326.17
IUPAC Name(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate
SMILESCCCCOc1ccc(C(=O)OCCCCC(C)=C(F)F)cc1
InChIInChI=1S/C18H24F2O3/c1-3-4-12-22-16-10-8-15(9-11-16)18(21)23-13-6-5-7-14(2)17(19)20/h8-11H,3-7,12-13H2,1-2H3
InChIKeyAPYTXYPGYJGGEZ-UHFFFAOYSA-N
XLogP5.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.38
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propyl 4-butoxybenzoate
CID 43389566
4-(4-pentoxybenzoyl)oxybutanoic acid
CID 126733134
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
7-bromoheptyl 4-decoxybenzoate
CID 176548793
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
2-methoxyethyl 4-decoxybenzoate
CID 54021370
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204

Frequently Asked Questions

What is the IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate?
The IUPAC name of (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate (CID 19793829) is (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate.
What is the SMILES notation for (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate?
The canonical SMILES for (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate is CCCCOc1ccc(C(=O)OCCCCC(C)=C(F)F)cc1.
What is the InChIKey of (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate?
The InChIKey is APYTXYPGYJGGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O3/c1-3-4-12-22-16-10-8-15(9-11-16)18(21)23-13-6-5-7-14(2)17(19)20/h8-11H,3-7,12-13H2,1-2H3.
What are the key properties of (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate?
(6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate has a molecular weight of 326.38 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,6-difluoro-5-methylhex-5-enyl) 4-butoxybenzoate is sourced from PubChem (CID 19793829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).