2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione

C24H34O3 — CID 176639770

IUPAC2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
SMILESCCCCCC1=C(C)C(=O)C2=C(OC(C)(CCC=C(C)C)C(C)=C2C)C1=O
InChIInChI=1S/C24H34O3/c1-8-9-10-13-19-17(5)21(25)20-16(4)18(6)24(7,14-11-12-15(2)3)27-23(20)22(19)26/h12H,8-11,13-14H2,1-7H3
InChIKeyWKBMWGGXWXJCFF-UHFFFAOYSA-N
MW370.53 g/mol
LogP6.16
Rot. Bonds7

About 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione

2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione (PubChem CID 176639770) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione.

Molecular Properties

Compound Name2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
PubChem CID176639770
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione
SMILESCCCCCC1=C(C)C(=O)C2=C(OC(C)(CCC=C(C)C)C(C)=C2C)C1=O
InChIInChI=1S/C24H34O3/c1-8-9-10-13-19-17(5)21(25)20-16(4)18(6)24(7,14-11-12-15(2)3)27-23(20)22(19)26/h12H,8-11,13-14H2,1-7H3
InChIKeyWKBMWGGXWXJCFF-UHFFFAOYSA-N
XLogP6.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione with MolForge

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Related Compounds

(6aR)-9-dodecanoyl-3,6a-dimethylfuro[2,3-h]isochromene-6,8-dione
CID 162888840
Deflectin 1b
CID 49864149
(inverted exclamation markA)-CBCQ
CID 146657629
(6aR)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione
CID 49864138
Deflectin 1a
CID 146682039
(2R)-2,7-dimethyl-8-(3-methylbut-2-enyl)-2-[(1E)-4-methylpenta-1,3-dienyl]-3,4-dihydrochromene-5,6-dione
CID 163004757
(5S,8R)-2,5-dimethyl-8-[(2S,4E)-6-methylhepta-4,6-dien-2-yl]-3-[(2-methylpropan-2-yl)oxy]-5,6,7,8-tetrahydronaphthalene-1,4-dione
CID 11417377
(1-Dodecyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 14682045
2,7,8-Trimethyl-5-methylidene-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-one
CID 100958630
(6aR)-3,6a-Dimethyl-9-undecanoyl-6H-furo[2,3-h]isochromene-6,8(6aH)-dione
CID 102115575
(5aS)-3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione
CID 10729084
3,5a-dimethyl-8,9-dihydro-7H-pyrano[4,3-b]chromene-1,6-dione
CID 22466507

Frequently Asked Questions

What is the IUPAC name of 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
The IUPAC name of 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione (CID 176639770) is 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione.
What is the SMILES notation for 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
The canonical SMILES for 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione is CCCCCC1=C(C)C(=O)C2=C(OC(C)(CCC=C(C)C)C(C)=C2C)C1=O.
What is the InChIKey of 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
The InChIKey is WKBMWGGXWXJCFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O3/c1-8-9-10-13-19-17(5)21(25)20-16(4)18(6)24(7,14-11-12-15(2)3)27-23(20)22(19)26/h12H,8-11,13-14H2,1-7H3.
What are the key properties of 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione?
2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione has a molecular weight of 370.53 g/mol, XLogP of 6.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6-tetramethyl-2-(4-methylpent-3-enyl)-7-pentylchromene-5,8-dione is sourced from PubChem (CID 176639770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).