(1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate

C18H24O4 — CID 118726463

IUPAC(1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCc1cccc2c1CCOC2=O
InChIInChI=1S/C18H24O4/c1-2-3-4-5-6-10-17(19)22-13-14-8-7-9-16-15(14)11-12-21-18(16)20/h7-9H,2-6,10-13H2,1H3
InChIKeyYSMSQTHGKVXYPI-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.80
Rot. Bonds8

About (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate

(1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate (PubChem CID 118726463) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate.

Molecular Properties

Compound Name(1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate
PubChem CID118726463
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name(1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate
SMILESCCCCCCCC(=O)OCc1cccc2c1CCOC2=O
InChIInChI=1S/C18H24O4/c1-2-3-4-5-6-10-17(19)22-13-14-8-7-9-16-15(14)11-12-21-18(16)20/h7-9H,2-6,10-13H2,1H3
InChIKeyYSMSQTHGKVXYPI-UHFFFAOYSA-N
XLogP3.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(heptanoyloxymethyl)phenyl]methyl heptanoate
CID 122421013
[2-(pentanoyloxymethyl)phenyl]methyl pentanoate
CID 122421006
[2-[2-[4-[heptyl(hexyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[heptyl(hexyl)amino]butanoate
CID 139954126
[2-[2-[4-[hexyl(octyl)amino]butanoyloxymethyl]phenyl]phenyl]methyl 4-[hexyl(octyl)amino]butanoate
CID 139955644
1-O-dodecyl 5-O-[(2-methylphenyl)methyl] pentanedioate
CID 91703338
10-O-[(2,3-dichlorophenyl)methyl] 1-O-pentyl decanedioate
CID 91728984
bis[(2-ethylphenyl)methyl] hexanedioate
CID 69430210
benzyl heptadecanoate
CID 522569
10-O-[(2-iodophenyl)methyl] 1-O-octyl decanedioate
CID 91729090
thiophen-2-ylmethyl dodecanoate
CID 139970081
[4-[2-(pentanoyloxymethyl)phenyl]phenyl]methyl pentanoate
CID 139921100
[2-[2-[3-(dipentylamino)propanoyloxymethyl]phenyl]phenyl]methyl 3-(dipentylamino)propanoate
CID 139955378

Frequently Asked Questions

What is the IUPAC name of (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate?
The IUPAC name of (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate (CID 118726463) is (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate.
What is the SMILES notation for (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate?
The canonical SMILES for (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate is CCCCCCCC(=O)OCc1cccc2c1CCOC2=O.
What is the InChIKey of (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate?
The InChIKey is YSMSQTHGKVXYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-2-3-4-5-6-10-17(19)22-13-14-8-7-9-16-15(14)11-12-21-18(16)20/h7-9H,2-6,10-13H2,1H3.
What are the key properties of (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate?
(1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate has a molecular weight of 304.39 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-3,4-dihydroisochromen-5-yl)methyl octanoate is sourced from PubChem (CID 118726463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).