(3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate

C16H16O5 — CID 16759454

IUPAC(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
SMILESCCC(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C3CC3)C
InChIInChI=1S/C16H16O5/c1-3-14(18)21-16(2)13(17)7-10-6-12(9-4-5-9)20-8-11(10)15(16)19/h6-9H,3-5H2,1-2H3
InChIKeyHTXITPJNLDKYSV-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.40
Rot. Bonds4

About (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate

(3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate (PubChem CID 16759454) has the molecular formula C16H16O5 and a molecular weight of 288.29 g/mol. Its IUPAC name is (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate.

Molecular Properties

Compound Name(3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
PubChem CID16759454
Molecular FormulaC16H16O5
Molecular Weight288.29 g/mol
Exact Mass288.10
IUPAC Name(3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate
SMILESCCC(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C3CC3)C
InChIInChI=1S/C16H16O5/c1-3-14(18)21-16(2)13(17)7-10-6-12(9-4-5-9)20-8-11(10)15(16)19/h6-9H,3-5H2,1-2H3
InChIKeyHTXITPJNLDKYSV-UHFFFAOYSA-N
XLogP1.40
TPSA69.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity633

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.40
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-Butyl-7-methyl-6,8-dioxoisochromen-7-yl) cyclopentanecarboxylate
CID 16745542
[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
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
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
Lunatoic acid A
CID 6442700
(5-Chloro-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl) acetate
CID 24867698

Frequently Asked Questions

What is the IUPAC name of (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
The IUPAC name of (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate (CID 16759454) is (3-cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate.
What is the SMILES notation for (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
The canonical SMILES for (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate is CCC(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C3CC3)C.
What is the InChIKey of (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
The InChIKey is HTXITPJNLDKYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O5/c1-3-14(18)21-16(2)13(17)7-10-6-12(9-4-5-9)20-8-11(10)15(16)19/h6-9H,3-5H2,1-2H3.
What are the key properties of (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate?
(3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate has a molecular weight of 288.29 g/mol, XLogP of 1.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-Cyclopropyl-7-methyl-6,8-dioxoisochromen-7-yl) propanoate is sourced from PubChem (CID 16759454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).