4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid

C22H30O6 — CID 74429150

IUPAC4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid
SMILESCCCCCC=CC1=C2COC(C)(C)OC2C2OC2(CC=C(C)C(=O)O)C1=O
InChIInChI=1S/C22H30O6/c1-5-6-7-8-9-10-15-16-13-26-21(3,4)27-17(16)19-22(28-19,18(15)23)12-11-14(2)20(24)25/h9-11,17,19H,5-8,12-13H2,1-4H3,(H,24,25)
InChIKeyKJESBKJFNPXHOA-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.71
Rot. Bonds8

About 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid

4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid (PubChem CID 74429150) has the molecular formula C22H30O6 and a molecular weight of 390.48 g/mol. Its IUPAC name is 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid
PubChem CID74429150
Molecular FormulaC22H30O6
Molecular Weight390.48 g/mol
Exact Mass390.20
IUPAC Name4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid
SMILESCCCCCC=CC1=C2COC(C)(C)OC2C2OC2(CC=C(C)C(=O)O)C1=O
InChIInChI=1S/C22H30O6/c1-5-6-7-8-9-10-15-16-13-26-21(3,4)27-17(16)19-22(28-19,18(15)23)12-11-14(2)20(24)25/h9-11,17,19H,5-8,12-13H2,1-4H3,(H,24,25)
InChIKeyKJESBKJFNPXHOA-UHFFFAOYSA-N
XLogP3.71
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid with MolForge

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Related Compounds

(E)-4-[(1S,5R,6S)-3-[(E)-hept-1-enyl]-5,6-dihydroxy-4-(hydroxymethyl)-2-oxocyclohex-3-en-1-yl]-2-methylbut-2-enoic acid
CID 170989997
2-methylhenicosa-2,12-dienoic acid
CID 73411111
(2E,12E)-2-methylhenicosa-2,12-dienoic acid
CID 87122533
tert-butyl (E)-4-[3-[(E)-hept-2-enyl]-4-(hydroxymethyl)-2,5-dioxo-7-oxabicyclo[4.1.0]hept-3-en-1-yl]-2-methylbut-2-enoate
CID 102011499
2-methylhentriacont-2-enoic acid
CID 141160211
(Z)-2-methylnon-2-enoic acid
CID 19098031
(E)-2-methylnonacos-2-enoic acid
CID 87108662
(2E,5E)-2-methyldodeca-2,5-dienoic acid
CID 87411231
(2E,11E,14E)-2-methylhenicosa-2,11,14-trienoic acid
CID 88938967
2-methylheptadec-2-enoic acid;hydrofluoride
CID 174883773
acetic acid;(E)-tetradec-7-ene
CID 174697247
(E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)undec-3-en-2-one
CID 14705447

Frequently Asked Questions

What is the IUPAC name of 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid?
The IUPAC name of 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid (CID 74429150) is 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid?
The canonical SMILES for 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid is CCCCCC=CC1=C2COC(C)(C)OC2C2OC2(CC=C(C)C(=O)O)C1=O.
What is the InChIKey of 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid?
The InChIKey is KJESBKJFNPXHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O6/c1-5-6-7-8-9-10-15-16-13-26-21(3,4)27-17(16)19-22(28-19,18(15)23)12-11-14(2)20(24)25/h9-11,17,19H,5-8,12-13H2,1-4H3,(H,24,25).
What are the key properties of 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid?
4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid has a molecular weight of 390.48 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hept-1-enyl-6,6-dimethyl-2-oxo-7a,7b-dihydro-4H-oxireno[2,3-h][1,3]benzodioxin-1a-yl)-2-methylbut-2-enoic acid is sourced from PubChem (CID 74429150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).