(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate

C20H24O5 — CID 16745542

IUPAC(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate
SMILESCCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3
InChIInChI=1S/C20H24O5/c1-3-4-9-15-10-14-11-17(21)20(2,18(22)16(14)12-24-15)25-19(23)13-7-5-6-8-13/h10-13H,3-9H2,1-2H3
InChIKeyDFLRUMRQZKFKRX-UHFFFAOYSA-N
MW344.40 g/mol
LogP3.60
Rot. Bonds6

About (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate

(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate (PubChem CID 16745542) has the molecular formula C20H24O5 and a molecular weight of 344.40 g/mol. Its IUPAC name is (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate.

Molecular Properties

Compound Name(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate
PubChem CID16745542
Molecular FormulaC20H24O5
Molecular Weight344.40 g/mol
Exact Mass344.16
IUPAC Name(3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate
SMILESCCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3
InChIInChI=1S/C20H24O5/c1-3-4-9-15-10-14-11-17(21)20(2,18(22)16(14)12-24-15)25-19(23)13-7-5-6-8-13/h10-13H,3-9H2,1-2H3
InChIKeyDFLRUMRQZKFKRX-UHFFFAOYSA-N
XLogP3.60
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity691

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3-[(E)-3-methoxyprop-1-enyl]-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745662
(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
CID 16759445
(3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
CID 16759454
Methyl 4-(7-methyl-6,8-dioxo-7-propanoyloxyisochromen-3-yl)butanoate
CID 16759468
(E)-3-[(7S)-7-[(2E,4E,6S)-4,6-dimethyldeca-2,4-dienoyl]oxy-7-methyl-6,8-dioxoisochromen-3-yl]prop-2-enoic acid
CID 155535576
[(7S)-3-ethenyl-7-methyl-6,8-dioxoisochromen-7-yl] (2E,4E,6S)-4,6-dimethyldeca-2,4-dienoate
CID 155560813
[3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-methyl-6,8-dioxoisochromen-7-yl] acetate
CID 57326410
(-)-Rotiorin
CID 11574449
Chrysodine
CID 6450305
4-O-(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) 1-O-methyl butanedioate
CID 16759455
[3-(4-Methoxy-4-oxobutyl)-7-methyl-6,8-dioxoisochromen-7-yl] cyclopentanecarboxylate
CID 16745664
Rotiorin
CID 90470745

Frequently Asked Questions

What is the IUPAC name of (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate?
The IUPAC name of (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate (CID 16745542) is (3-butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate.
What is the SMILES notation for (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate?
The canonical SMILES for (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate is CCCCC1=CC2=CC(=O)C(C(=O)C2=CO1)(C)OC(=O)C3CCCC3.
What is the InChIKey of (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate?
The InChIKey is DFLRUMRQZKFKRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-3-4-9-15-10-14-11-17(21)20(2,18(22)16(14)12-24-15)25-19(23)13-7-5-6-8-13/h10-13H,3-9H2,1-2H3.
What are the key properties of (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate?
(3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate has a molecular weight of 344.40 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate is sourced from PubChem (CID 16745542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).