ethane;methyl 2-methyl-4-oct-1-ynylbenzoate

C19H28O2 — CID 144791153

IUPACethane;methyl 2-methyl-4-oct-1-ynylbenzoate
SMILESCC.CCCCCCC#Cc1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C17H22O2.C2H6/c1-4-5-6-7-8-9-10-15-11-12-16(14(2)13-15)17(18)19-3;1-2/h11-13H,4-8H2,1-3H3;1-2H3
InChIKeyHCBMASOWMXAZRD-UHFFFAOYSA-N
MW288.43 g/mol
LogP5.13
Rot. Bonds5

About ethane;methyl 2-methyl-4-oct-1-ynylbenzoate

ethane;methyl 2-methyl-4-oct-1-ynylbenzoate (PubChem CID 144791153) has the molecular formula C19H28O2 and a molecular weight of 288.43 g/mol. Its IUPAC name is ethane;methyl 2-methyl-4-oct-1-ynylbenzoate.

Molecular Properties

Compound Nameethane;methyl 2-methyl-4-oct-1-ynylbenzoate
PubChem CID144791153
Molecular FormulaC19H28O2
Molecular Weight288.43 g/mol
Exact Mass288.21
IUPAC Nameethane;methyl 2-methyl-4-oct-1-ynylbenzoate
SMILESCC.CCCCCCC#Cc1ccc(C(=O)OC)c(C)c1
InChIInChI=1S/C17H22O2.C2H6/c1-4-5-6-7-8-9-10-15-11-12-16(14(2)13-15)17(18)19-3;1-2/h11-13H,4-8H2,1-3H3;1-2H3
InChIKeyHCBMASOWMXAZRD-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.43
LogP ≤ 55.13
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

4-hept-1-ynyl-1,2-dimethylbenzene
CID 146003285
1-fluoro-2-methyl-4-non-1-ynylbenzene
CID 146003504
dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate
CID 10625322
[4-(4-dec-1-ynylbenzoyl)phenyl]-(4-dec-1-ynylphenyl)methanone
CID 101141033
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-nona-1,3-diynylbenzoate
CID 11184372
methyl 4-ethynyl-2-methylbenzoate
CID 22125950
2-chloro-4-dodec-1-ynyl-1-methylbenzene
CID 146002939
methyl 5-[[(4-dec-1-ynylphenyl)methylamino]methyl]-2-(2-methoxy-2-oxoethoxy)benzoate;hydrochloride
CID 11191549
methyl 2-hydroxy-4-(3-hydroxyprop-1-ynyl)benzoate
CID 169485443
2-(3-dodec-1-ynylphenoxy)terephthalic acid
CID 139997277
dimethyl 4-(3-hydroxyprop-1-ynyl)benzene-1,2-dicarboxylate
CID 155584054

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-methyl-4-oct-1-ynylbenzoate?
The IUPAC name of ethane;methyl 2-methyl-4-oct-1-ynylbenzoate (CID 144791153) is ethane;methyl 2-methyl-4-oct-1-ynylbenzoate.
What is the SMILES notation for ethane;methyl 2-methyl-4-oct-1-ynylbenzoate?
The canonical SMILES for ethane;methyl 2-methyl-4-oct-1-ynylbenzoate is CC.CCCCCCC#Cc1ccc(C(=O)OC)c(C)c1.
What is the InChIKey of ethane;methyl 2-methyl-4-oct-1-ynylbenzoate?
The InChIKey is HCBMASOWMXAZRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O2.C2H6/c1-4-5-6-7-8-9-10-15-11-12-16(14(2)13-15)17(18)19-3;1-2/h11-13H,4-8H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-methyl-4-oct-1-ynylbenzoate?
ethane;methyl 2-methyl-4-oct-1-ynylbenzoate has a molecular weight of 288.43 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-methyl-4-oct-1-ynylbenzoate is sourced from PubChem (CID 144791153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).