ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate

C19H28O2 — CID 171079377

IUPACethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
SMILESC#CCCCCC(C)(C(=O)OC)c1cccc(C)c1.CC
InChIInChI=1S/C17H22O2.C2H6/c1-5-6-7-8-12-17(3,16(18)19-4)15-11-9-10-14(2)13-15;1-2/h1,9-11,13H,6-8,12H2,2-4H3;1-2H3
InChIKeyRGFQBPWMMPPGDU-UHFFFAOYSA-N
MW288.43 g/mol
LogP4.65
Rot. Bonds6

About ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate

ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate (PubChem CID 171079377) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
PubChem CID171079377
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nameethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
SMILESC#CCCCCC(C)(C(=O)OC)c1cccc(C)c1.CC
InChIInChI=1S/C17H22O2.C2H6/c1-5-6-7-8-12-17(3,16(18)19-4)15-11-9-10-14(2)13-15;1-2/h1,9-11,13H,6-8,12H2,2-4H3;1-2H3
InChIKeyRGFQBPWMMPPGDU-UHFFFAOYSA-N
XLogP4.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
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
N',2,7,7-tetramethyl-2-(3-methylphenyl)non-8-ynehydrazide
CID 171078875
ethyl 5-amino-2-methyl-2-(3-methylphenyl)pentanoate
CID 117049798
2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
2-methyl-2-(3-methylphenyl)-5-oxonon-8-ynoic acid
CID 171078869
1-bromo-3,7,7-trimethyl-3-(3-methylphenyl)dec-9-yn-2-one
CID 171078953
ethane;methyl 2-methyl-7-(3-methyl-2-oxo-1,3-oxazolidin-5-yl)-2-(3-methylphenyl)heptanoate
CID 171078584
1-bromo-3-(3,4-dimethylphenyl)-3-methylnon-8-yn-2-one;ethane
CID 171079168
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-methyl-2-(3-methylphenyl)oct-7-ynoate?
The IUPAC name of ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate (CID 171079377) is ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate.
What is the SMILES notation for ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate?
The canonical SMILES for ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate is C#CCCCCC(C)(C(=O)OC)c1cccc(C)c1.CC.
What is the InChIKey of ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate?
The InChIKey is RGFQBPWMMPPGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2.C2H6/c1-5-6-7-8-12-17(3,16(18)19-4)15-11-9-10-14(2)13-15;1-2/h1,9-11,13H,6-8,12H2,2-4H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate?
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate has a molecular weight of 288.43 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate is sourced from PubChem (CID 171079377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).