dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate

C20H26O5 — CID 139304271

IUPACdimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate
SMILESCC#C[C@H](c1ccc(OCC(C)(C)C)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H26O5/c1-7-8-16(17(18(21)23-5)19(22)24-6)14-9-11-15(12-10-14)25-13-20(2,3)4/h9-12,16-17H,13H2,1-6H3/t16-/m1/s1
InChIKeyWQNXZGRYKQCDKM-MRXNPFEDSA-N
MW346.42 g/mol
LogP3.18
Rot. Bonds6

About dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate

dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate (PubChem CID 139304271) has the molecular formula C20H26O5 and a molecular weight of 346.42 g/mol. Its IUPAC name is dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate
PubChem CID139304271
Molecular FormulaC20H26O5
Molecular Weight346.42 g/mol
Exact Mass346.18
IUPAC Namedimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate
SMILESCC#C[C@H](c1ccc(OCC(C)(C)C)cc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C20H26O5/c1-7-8-16(17(18(21)23-5)19(22)24-6)14-9-11-15(12-10-14)25-13-20(2,3)4/h9-12,16-17H,13H2,1-6H3/t16-/m1/s1
InChIKeyWQNXZGRYKQCDKM-MRXNPFEDSA-N
XLogP3.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(1R)-1-(4-aminophenyl)but-2-ynyl]propanedioate
CID 124560145
(3R)-3-[4-(2,2-dimethylpropoxy)phenyl]hex-4-ynoic acid
CID 155409330
methyl 3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoate
CID 138740324
(3S)-3-[4-(3,3-dimethylbutoxy)phenyl]hex-4-ynoic acid
CID 138740273
1-(2,2-dimethylpropoxy)-4-[methoxy(phenyl)methyl]benzene
CID 71219491
4-(2,2-dimethylpropoxy)benzenecarboperoxoic acid
CID 87112604
methyl 3-[4-(3-methylbut-2-enoxy)phenyl]hex-4-ynoate
CID 138740183
methyl (3S)-3-(4-phenylmethoxyphenyl)hex-4-ynoate
CID 118619326
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
CID 63040301
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
methyl 2-(4-ethoxyphenyl)-2-hydroxyacetate
CID 62214123
methyl 2-chloro-2-[4-(2-oxopropoxy)phenyl]acetate
CID 174270633

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate?
The IUPAC name of dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate (CID 139304271) is dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate?
The canonical SMILES for dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate is CC#C[C@H](c1ccc(OCC(C)(C)C)cc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate?
The InChIKey is WQNXZGRYKQCDKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H26O5/c1-7-8-16(17(18(21)23-5)19(22)24-6)14-9-11-15(12-10-14)25-13-20(2,3)4/h9-12,16-17H,13H2,1-6H3/t16-/m1/s1.
What are the key properties of dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate?
dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate has a molecular weight of 346.42 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(1S)-1-[4-(2,2-dimethylpropoxy)phenyl]but-2-ynyl]propanedioate is sourced from PubChem (CID 139304271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).