ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate

C21H34O3 — CID 171079802

IUPACethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
SMILESCC.COC(=O)C(C)(CCCCC(C)(C)C=O)c1cccc(C)c1
InChIInChI=1S/C19H28O3.C2H6/c1-15-9-8-10-16(13-15)19(4,17(21)22-5)12-7-6-11-18(2,3)14-20;1-2/h8-10,13-14H,6-7,11-12H2,1-5H3;1-2H3
InChIKeySSVOVSVDHABTKW-UHFFFAOYSA-N
MW334.50 g/mol
LogP5.24
Rot. Bonds8

About ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate

ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate (PubChem CID 171079802) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate.

Molecular Properties

Compound Nameethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
PubChem CID171079802
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Nameethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
SMILESCC.COC(=O)C(C)(CCCCC(C)(C)C=O)c1cccc(C)c1
InChIInChI=1S/C19H28O3.C2H6/c1-15-9-8-10-16(13-15)19(4,17(21)22-5)12-7-6-11-18(2,3)14-20;1-2/h8-10,13-14H,6-7,11-12H2,1-5H3;1-2H3
InChIKeySSVOVSVDHABTKW-UHFFFAOYSA-N
XLogP5.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
CID 171078584
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
ethyl 4-hydroxy-2-methyl-2-(3-methylphenyl)butanoate
CID 117049965
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl (2R)-2-hydroxy-2-(3-methylphenyl)propanoate
CID 56926601
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
tert-butyl 7-(2-hydroxyethylsulfanyl)-2-methyl-2-(3-methylphenyl)heptanoate
CID 171076026

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate?
The IUPAC name of ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate (CID 171079802) is ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate.
What is the SMILES notation for ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate?
The canonical SMILES for ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate is CC.COC(=O)C(C)(CCCCC(C)(C)C=O)c1cccc(C)c1.
What is the InChIKey of ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate?
The InChIKey is SSVOVSVDHABTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O3.C2H6/c1-15-9-8-10-16(13-15)19(4,17(21)22-5)12-7-6-11-18(2,3)14-20;1-2/h8-10,13-14H,6-7,11-12H2,1-5H3;1-2H3.
What are the key properties of ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate?
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate has a molecular weight of 334.50 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate is sourced from PubChem (CID 171079802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).