2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione

C20H26O3 — CID 176639760

IUPAC2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C20H26O3/c1-4-5-6-9-15-13-18(21)17-12-11-16(10-7-8-14(2)3)23-20(17)19(15)22/h8,11-13,16H,4-7,9-10H2,1-3H3
InChIKeyLHMCDAHKDBQSJR-UHFFFAOYSA-N
MW314.43 g/mol
LogP4.60
Rot. Bonds7

About 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione

2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione (PubChem CID 176639760) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione.

Molecular Properties

Compound Name2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
PubChem CID176639760
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione
SMILESCCCCCC1=CC(=O)C2=C(OC(CCC=C(C)C)C=C2)C1=O
InChIInChI=1S/C20H26O3/c1-4-5-6-9-15-13-18(21)17-12-11-16(10-7-8-14(2)3)23-20(17)19(15)22/h8,11-13,16H,4-7,9-10H2,1-3H3
InChIKeyLHMCDAHKDBQSJR-UHFFFAOYSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 54.60
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'}

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Related Compounds

(inverted exclamation markA)-CBCQ
CID 146657629
2-methyl-6-(2-methylcyclohex-2-en-1-yl)-2H-pyran-5-one
CID 14802850
2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
CID 44351570
Ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate
CID 15642660
2-Cyclohexa-1,5-dien-1-yl-2,3,5,6,7,8-hexahydrochromen-4-one
CID 69302703
1,4-Dimethoxy-6-tetralone
CID 70490705
(2S,6S)-2-(cyclohexen-1-ylmethyl)-6-methyl-2H-pyran-5-one
CID 15038125
[4-Ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate
CID 168939603
3-methyl-2-[(E,2R)-pent-3-en-2-yl]oxycyclohex-2-en-1-one
CID 11240994
Methylchroman-5,6-dione
CID 129712204
Palmitoyl oxine
CID 129849669
2-[(1R)-1-(cyclohexen-1-yl)ethoxy]cyclohex-2-en-1-one
CID 134859070

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
The IUPAC name of 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione (CID 176639760) is 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione.
What is the SMILES notation for 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
The canonical SMILES for 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione is CCCCCC1=CC(=O)C2=C(OC(CCC=C(C)C)C=C2)C1=O.
What is the InChIKey of 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
The InChIKey is LHMCDAHKDBQSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-4-5-6-9-15-13-18(21)17-12-11-16(10-7-8-14(2)3)23-20(17)19(15)22/h8,11-13,16H,4-7,9-10H2,1-3H3.
What are the key properties of 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione?
2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione has a molecular weight of 314.43 g/mol, XLogP of 4.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpent-3-enyl)-7-pentyl-2H-chromene-5,8-dione is sourced from PubChem (CID 176639760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).