ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate

C22H35NO4 — CID 171078584

IUPACethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
SMILESCC.COC(=O)C(C)(CCCCCC1CN(C)C(=O)O1)c1cccc(C)c1
InChIInChI=1S/C20H29NO4.C2H6/c1-15-9-8-10-16(13-15)20(2,18(22)24-4)12-7-5-6-11-17-14-21(3)19(23)25-17;1-2/h8-10,13,17H,5-7,11-12,14H2,1-4H3;1-2H3
InChIKeyDAKJTXBKBYBMSV-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.85
Rot. Bonds8

About ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate

ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate (PubChem CID 171078584) has the molecular formula C22H35NO4 and a molecular weight of 377.53 g/mol. Its IUPAC name is ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
PubChem CID171078584
Molecular FormulaC22H35NO4
Molecular Weight377.53 g/mol
Exact Mass377.26
IUPAC Nameethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
SMILESCC.COC(=O)C(C)(CCCCCC1CN(C)C(=O)O1)c1cccc(C)c1
InChIInChI=1S/C20H29NO4.C2H6/c1-15-9-8-10-16(13-15)20(2,18(22)24-4)12-7-5-6-11-17-14-21(3)19(23)25-17;1-2/h8-10,13,17H,5-7,11-12,14H2,1-4H3;1-2H3
InChIKeyDAKJTXBKBYBMSV-UHFFFAOYSA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.85
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 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360
2,7-dimethyl-2-(3-methylphenyl)-7-(2-oxo-1,3-oxazolidin-5-yl)octanoic acid
CID 171078731
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
CID 171076026
5-hexyl-3-[(3-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 59580293
5-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-methyl-1,3-oxazolidin-2-one;dihydrochloride
CID 19811467
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate?
The IUPAC name of ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate (CID 171078584) is ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate.
What is the SMILES notation for ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate?
The canonical SMILES for ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate is CC.COC(=O)C(C)(CCCCCC1CN(C)C(=O)O1)c1cccc(C)c1.
What is the InChIKey of ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate?
The InChIKey is DAKJTXBKBYBMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4.C2H6/c1-15-9-8-10-16(13-15)20(2,18(22)24-4)12-7-5-6-11-17-14-21(3)19(23)25-17;1-2/h8-10,13,17H,5-7,11-12,14H2,1-4H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate?
ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate has a molecular weight of 377.53 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate is sourced from PubChem (CID 171078584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).