methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate

C19H26O3 — CID 100946422

IUPACmethyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
SMILESCCCCC#C[C@@H](c1ccccc1OC)C(C)(C)C(=O)OC
InChIInChI=1S/C19H26O3/c1-6-7-8-9-13-16(19(2,3)18(20)22-5)15-12-10-11-14-17(15)21-4/h10-12,14,16H,6-8H2,1-5H3/t16-/m0/s1
InChIKeyMYXKYGKYCLJJMG-INIZCTEOSA-N
MW302.41 g/mol
LogP4.17
Rot. Bonds6

About methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate

methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate (PubChem CID 100946422) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
PubChem CID100946422
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Namemethyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate
SMILESCCCCC#C[C@@H](c1ccccc1OC)C(C)(C)C(=O)OC
InChIInChI=1S/C19H26O3/c1-6-7-8-9-13-16(19(2,3)18(20)22-5)15-12-10-11-14-17(15)21-4/h10-12,14,16H,6-8H2,1-5H3/t16-/m0/s1
InChIKeyMYXKYGKYCLJJMG-INIZCTEOSA-N
XLogP4.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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CID 53387488
[2-[1-[1-(2-acetyloxyphenyl)hept-2-ynylsulfanyl]hept-2-ynyl]phenyl] acetate
CID 68810923
ethyl 3-(4-methoxyanilino)-2,2-dimethylnon-4-ynoate
CID 101472590
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2-(1-hydroxyhept-2-ynyl)phenol
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methyl 2-hydroxy-3-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]-2-methylpropanoate
CID 104644838
methyl 2-hex-1-ynyl-3-methoxybenzoate
CID 22319715
1-methoxy-2-oct-3-ynoxybenzene
CID 141209908
N-butyl-2-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]acetamide
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methyl 3-anilino-2,2-dimethyloctanoate
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methyl 1-phenyloct-2-ynyl carbonate
CID 11054408

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate?
The IUPAC name of methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate (CID 100946422) is methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate.
What is the SMILES notation for methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate?
The canonical SMILES for methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate is CCCCC#C[C@@H](c1ccccc1OC)C(C)(C)C(=O)OC.
What is the InChIKey of methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate?
The InChIKey is MYXKYGKYCLJJMG-INIZCTEOSA-N. The full InChI is InChI=1S/C19H26O3/c1-6-7-8-9-13-16(19(2,3)18(20)22-5)15-12-10-11-14-17(15)21-4/h10-12,14,16H,6-8H2,1-5H3/t16-/m0/s1.
What are the key properties of methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate?
methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate has a molecular weight of 302.41 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2-methoxyphenyl)-2,2-dimethylnon-4-ynoate is sourced from PubChem (CID 100946422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).