methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate

C17H23ClO4 — CID 3056195

IUPACmethyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate
SMILESCCCCCCC1(C)OC(C(=O)OC)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H23ClO4/c1-4-5-6-7-10-17(2)13-11-12(18)8-9-14(13)21-16(22-17)15(19)20-3/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyCHJDJXPQAZKBGE-UHFFFAOYSA-N
MW326.82 g/mol
LogP4.43
Rot. Bonds6

About methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate

methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate (PubChem CID 3056195) has the molecular formula C17H23ClO4 and a molecular weight of 326.82 g/mol. Its IUPAC name is methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate
PubChem CID3056195
Molecular FormulaC17H23ClO4
Molecular Weight326.82 g/mol
Exact Mass326.13
IUPAC Namemethyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate
SMILESCCCCCCC1(C)OC(C(=O)OC)Oc2ccc(Cl)cc21
InChIInChI=1S/C17H23ClO4/c1-4-5-6-7-10-17(2)13-11-12(18)8-9-14(13)21-16(22-17)15(19)20-3/h8-9,11,16H,4-7,10H2,1-3H3
InChIKeyCHJDJXPQAZKBGE-UHFFFAOYSA-N
XLogP4.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4S)-6-fluoro-4-methyl-4-phenyl-1,3-benzodioxine-2-carboxylate
CID 3070553
methyl 3-methyl-3-pentyloxirane-2-carboxylate
CID 80558710
6-chloro-2-hexyl-2-methyl-3,4-dihydrochromen-4-ol
CID 114714538
(4S)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-ol
CID 104949004
dimethyl (4R,5R)-2-dodecyl-2-(4-methylphenyl)-1,3-dioxolane-4,5-dicarboxylate
CID 71483597
(4R)-6-chloro-2-heptyl-2-methyl-3,4-dihydrochromen-4-amine
CID 104944982
6-chloro-2-hexylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 19845296
methyl 2-chloro-6,7,8,9-tetrahydro-5aH-dibenzofuran-9a-carboxylate
CID 67904089
methyl (5S,6S)-6-(aminomethyl)-3-chloro-5,6-dihydrobenzo[b][1]benzoxepine-5-carboxylate
CID 59800196
(3R)-3-methyl-3-pentadecyloxiran-2-one
CID 140973350
methyl (1S,2R)-7-amino-1-methyl-1-pentyl-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 167147409
5-chloro-N-hexyl-2-methoxybenzamide
CID 4106403

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate?
The IUPAC name of methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate (CID 3056195) is methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate.
What is the SMILES notation for methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate?
The canonical SMILES for methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate is CCCCCCC1(C)OC(C(=O)OC)Oc2ccc(Cl)cc21.
What is the InChIKey of methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate?
The InChIKey is CHJDJXPQAZKBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO4/c1-4-5-6-7-10-17(2)13-11-12(18)8-9-14(13)21-16(22-17)15(19)20-3/h8-9,11,16H,4-7,10H2,1-3H3.
What are the key properties of methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate?
methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-4-hexyl-4-methyl-1,3-benzodioxine-2-carboxylate is sourced from PubChem (CID 3056195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).