methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate

C23H36O4 — CID 135375289

IUPACmethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H36O4/c1-6-7-8-9-10-11-12-18-13-15-20(22(25)26-5)19(17-18)14-16-21(24)27-23(2,3)4/h13,15,17H,6-12,14,16H2,1-5H3
InChIKeyMOBYAQCSMKNSII-UHFFFAOYSA-N
MW376.54 g/mol
LogP5.65
Rot. Bonds11

About methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate

methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate (PubChem CID 135375289) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
PubChem CID135375289
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Namemethyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate
SMILESCCCCCCCCc1ccc(C(=O)OC)c(CCC(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H36O4/c1-6-7-8-9-10-11-12-18-13-15-20(22(25)26-5)19(17-18)14-16-21(24)27-23(2,3)4/h13,15,17H,6-12,14,16H2,1-5H3
InChIKeyMOBYAQCSMKNSII-UHFFFAOYSA-N
XLogP5.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.65
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 2-fluoro-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 58128950
methyl 2-chloro-4-octylbenzoate
CID 135308122
methyl 9-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]phenyl]nonanoate
CID 90307656
methyl 5-dodecyl-2-hydroxybenzoate
CID 11834197
methyl 5-hexyl-2-hydroxybenzoate
CID 13329493
methyl 2-chloro-4-pentylbenzoate
CID 154455158
methyl 2-methylsulfanyl-4-octylbenzoate
CID 135375193
2-O-methyl 1-O-octyl 4-octylbenzene-1,2-dicarboxylate
CID 174405948
methyl 2-ethyl-4-(3-hydroxypropyl)benzoate
CID 146627356
methyl 3-(3,4-dipentylphenyl)propanoate
CID 169030178
methyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 59163123
1-(4-butyl-N-sulfinoanilino)-2-methoxycarbonyl-4-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]benzene
CID 170357338

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate?
The IUPAC name of methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate (CID 135375289) is methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate.
What is the SMILES notation for methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate?
The canonical SMILES for methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate is CCCCCCCCc1ccc(C(=O)OC)c(CCC(=O)OC(C)(C)C)c1.
What is the InChIKey of methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate?
The InChIKey is MOBYAQCSMKNSII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-6-7-8-9-10-11-12-18-13-15-20(22(25)26-5)19(17-18)14-16-21(24)27-23(2,3)4/h13,15,17H,6-12,14,16H2,1-5H3.
What are the key properties of methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate?
methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate has a molecular weight of 376.54 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-octylbenzoate is sourced from PubChem (CID 135375289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).