methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate

C19H26O4 — CID 23465660

IUPACmethyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate
SMILESCCCCCCC1Oc2ccccc2C(=O)C1CCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-4-5-6-10-17-15(12-13-18(20)22-2)19(21)14-9-7-8-11-16(14)23-17/h7-9,11,15,17H,3-6,10,12-13H2,1-2H3
InChIKeyGCQXYUONLHWXRT-UHFFFAOYSA-N
MW318.41 g/mol
LogP4.17
Rot. Bonds8

About methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate

methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate (PubChem CID 23465660) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate
PubChem CID23465660
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Namemethyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate
SMILESCCCCCCC1Oc2ccccc2C(=O)C1CCC(=O)OC
InChIInChI=1S/C19H26O4/c1-3-4-5-6-10-17-15(12-13-18(20)22-2)19(21)14-9-7-8-11-16(14)23-17/h7-9,11,15,17H,3-6,10,12-13H2,1-2H3
InChIKeyGCQXYUONLHWXRT-UHFFFAOYSA-N
XLogP4.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 54.17
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

methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate;methyl 8-[(2S,3S)-3-octyl-4-oxooxetan-2-yl]octanoate
CID 158069393
methyl 8-[(2S,3S)-3-octyloxiran-2-yl]octanoate;methyl 8-[(2R,3R)-2-octyl-4-oxooxetan-3-yl]octanoate
CID 158480835
2-(2-methylpropyl)-3-(3-oxobutyl)-2,3-dihydrochromen-4-one
CID 23465793
methyl 3-[(1S,5R)-3,3-dimethyl-2,4-dioxo-5-tridecylcyclopentyl]propanoate
CID 150847005
2-ethyl-3-(3-oxobutyl)-2,3-dihydrochromen-4-one;piperidine
CID 70574721
(2S,3R)-2,3-bis(hydroxymethyl)-2,3-dihydrochromen-4-one;ethane
CID 90988850
methyl 8-(4-methyl-3-octyl-5-oxooxolan-2-yl)octanoate
CID 10883125
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
methyl (9Z)-9-(3-octyl-4-oxooxetan-2-ylidene)nonanoate
CID 176754923
benzyl 3-(3-tridecyloxiran-2-yl)propanoate
CID 101301212
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate?
The IUPAC name of methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate (CID 23465660) is methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate.
What is the SMILES notation for methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate?
The canonical SMILES for methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate is CCCCCCC1Oc2ccccc2C(=O)C1CCC(=O)OC.
What is the InChIKey of methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate?
The InChIKey is GCQXYUONLHWXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-4-5-6-10-17-15(12-13-18(20)22-2)19(21)14-9-7-8-11-16(14)23-17/h7-9,11,15,17H,3-6,10,12-13H2,1-2H3.
What are the key properties of methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate?
methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate has a molecular weight of 318.41 g/mol, XLogP of 4.17, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-hexyl-4-oxo-2,3-dihydrochromen-3-yl)propanoate is sourced from PubChem (CID 23465660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).