2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

C14H20O3 — CID 15317722

IUPAC2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESC=CCCCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C14H20O3/c1-3-4-7-10-14(2)16-12-9-6-5-8-11(12)13(15)17-14/h3H,1,4-10H2,2H3
InChIKeyOTGHOUKEECLBIQ-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.46
Rot. Bonds4

About 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one

2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (PubChem CID 15317722) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.

Molecular Properties

Compound Name2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
PubChem CID15317722
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
SMILESC=CCCCC1(C)OC(=O)C2=C(CCCC2)O1
InChIInChI=1S/C14H20O3/c1-3-4-7-10-14(2)16-12-9-6-5-8-11(12)13(15)17-14/h3H,1,4-10H2,2H3
InChIKeyOTGHOUKEECLBIQ-UHFFFAOYSA-N
XLogP3.46
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-Dimethyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one
CID 11344377
3-Propyl-5,6,7,8-tetrahydroisochromen-1-one
CID 139694619
3-Methyl-5,6,7,8-tetrahydroisochromen-1-one
CID 14088626
2,2-Dimethyl-6-(5-methoxycarbonylpentyl)-4h-1,3-dioxin-4-one
CID 85939851
Ethyl 2-prop-2-enoxycyclohexene-1-carboxylate
CID 134840459
ethyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
CID 134859133
Ethyl 2-prop-2-enoxycarbonyloxycyclohexene-1-carboxylate
CID 135040257
methyl 2-[(E)-but-2-enoxy]cyclohexene-1-carboxylate
CID 135078448
7-Methoxy-8-(3-methylbut-2-enyl)-3,4,5,6-tetrahydrochromen-2-one
CID 24870699
2-tert-Butyl-5,6,7,8-tetrahydro-4H-1,3-benzodioxin-4-one
CID 580606
2,2-Dimethyl-5,6,7,8,9,10-hexahydro-[4H]-cycloocta-1,3-dioxin-4-one
CID 21477262
Cyclohexen-1-yl cyclohexene-1-carboxylate
CID 57160556

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The IUPAC name of 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one (CID 15317722) is 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one.
What is the SMILES notation for 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The canonical SMILES for 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is C=CCCCC1(C)OC(=O)C2=C(CCCC2)O1.
What is the InChIKey of 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
The InChIKey is OTGHOUKEECLBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-3-4-7-10-14(2)16-12-9-6-5-8-11(12)13(15)17-14/h3H,1,4-10H2,2H3.
What are the key properties of 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one?
2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one has a molecular weight of 236.31 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-pent-4-enyl-5,6,7,8-tetrahydro-1,3-benzodioxin-4-one is sourced from PubChem (CID 15317722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).