(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

C17H20O4 — CID 60594429

IUPAC(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCC1CC=CCC1COC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C17H20O4/c1-12-5-2-3-6-13(12)11-21-17(18)14-7-4-8-15-16(14)20-10-9-19-15/h2-4,7-8,12-13H,5-6,9-11H2,1H3
InChIKeyOQXGCZZODNVSQD-UHFFFAOYSA-N
MW288.34 g/mol
LogP3.22
Rot. Bonds3

About (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate

(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (PubChem CID 60594429) has the molecular formula C17H20O4 and a molecular weight of 288.34 g/mol. Its IUPAC name is (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.

Molecular Properties

Compound Name(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
PubChem CID60594429
Molecular FormulaC17H20O4
Molecular Weight288.34 g/mol
Exact Mass288.14
IUPAC Name(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
SMILESCC1CC=CCC1COC(=O)c1cccc2c1OCCO2
InChIInChI=1S/C17H20O4/c1-12-5-2-3-6-13(12)11-21-17(18)14-7-4-8-15-16(14)20-10-9-19-15/h2-4,7-8,12-13H,5-6,9-11H2,1H3
InChIKeyOQXGCZZODNVSQD-UHFFFAOYSA-N
XLogP3.22
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 43614674
prop-2-enyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60598433
ethyl 2,2-dideuterio-1,3-benzodioxole-4-carboxylate
CID 176849330
(7-methoxynaphthalen-2-yl) 2,3-dihydro-1,4-benzodioxine-5-carboxylate
CID 60596820
N-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52775190
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-2-methylprop-2-en-1-one
CID 105113038
N-propyl-N-pyrrolidin-3-yl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60806852
2,3-dihydro-1,4-benzodioxin-5-yl-(2-methylpiperazin-1-yl)methanone;hydrochloride
CID 71639484
[3-(1,3-benzodioxole-4-carbonyloxy)-2,2-bis(1,3-benzodioxole-4-carbonyloxymethyl)propyl] 1,3-benzodioxole-4-carboxylate
CID 54404719
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-2-oxoacetate
CID 117378467
N-butyl-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 52773193
1-(2,3-dihydro-1,4-benzodioxin-5-yl)-3-methylbut-2-en-1-one
CID 105112798

Frequently Asked Questions

What is the IUPAC name of (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The IUPAC name of (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate (CID 60594429) is (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate.
What is the SMILES notation for (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The canonical SMILES for (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is CC1CC=CCC1COC(=O)c1cccc2c1OCCO2.
What is the InChIKey of (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
The InChIKey is OQXGCZZODNVSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O4/c1-12-5-2-3-6-13(12)11-21-17(18)14-7-4-8-15-16(14)20-10-9-19-15/h2-4,7-8,12-13H,5-6,9-11H2,1H3.
What are the key properties of (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate?
(6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate has a molecular weight of 288.34 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methylcyclohex-3-en-1-yl)methyl 2,3-dihydro-1,4-benzodioxine-5-carboxylate is sourced from PubChem (CID 60594429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).