(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate

C16H24O4 — CID 90225103

IUPAC(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate
SMILESC#CCOCC(C)(C)COC(=O)C(C)(C)COCC#C
InChIInChI=1S/C16H24O4/c1-7-9-18-11-15(3,4)12-20-14(17)16(5,6)13-19-10-8-2/h1-2H,9-13H2,3-6H3
InChIKeyPQKMNYHKTOFIDC-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.88
Rot. Bonds9

About (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate

(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate (PubChem CID 90225103) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate.

Molecular Properties

Compound Name(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate
PubChem CID90225103
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate
SMILESC#CCOCC(C)(C)COC(=O)C(C)(C)COCC#C
InChIInChI=1S/C16H24O4/c1-7-9-18-11-15(3,4)12-20-14(17)16(5,6)13-19-10-8-2/h1-2H,9-13H2,3-6H3
InChIKeyPQKMNYHKTOFIDC-UHFFFAOYSA-N
XLogP1.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
CID 21116186
(2,2-dimethyl-3-prop-2-ynoyloxypropyl) prop-2-ynoate
CID 10976681
[2,2-dimethyl-3-(2-methylbutanoyloxy)propyl] 2,2-dimethyl-3-(2-methylbutanoyloxy)propanoate
CID 59988006
bis(prop-2-ynyl) 2-fluoro-2-methylpropanedioate
CID 130209955
prop-2-ynyl 2,2-dichloropropanoate
CID 131201308
1,3-bis(prop-2-ynoxy)-2-(prop-2-ynoxymethyl)propan-2-amine;2-bromoacetamide
CID 87099156
(4-hydroxy-2,2-dimethylbutyl) 3-hydroxy-2,2-dimethylpropanoate
CID 54059951
bis(2-bromo-2-methylpropanoic acid);prop-2-ynyl 2-bromo-2-methylpropanoate
CID 175518550
ethyl 3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)carbonyloxy-2,2-dimethylpropanoate
CID 87257255
[2,2-dimethyl-3-(2-methylprop-2-enylperoxy)propyl] 2,2-dimethylbutanoate
CID 58715900
2-(hydroxymethyl)-2-(prop-2-ynoxymethyl)propane-1,3-diol
CID 87656113
2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethyl carbamate
CID 175090580

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate?
The IUPAC name of (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate (CID 90225103) is (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate.
What is the SMILES notation for (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate?
The canonical SMILES for (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate is C#CCOCC(C)(C)COC(=O)C(C)(C)COCC#C.
What is the InChIKey of (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate?
The InChIKey is PQKMNYHKTOFIDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-9-18-11-15(3,4)12-20-14(17)16(5,6)13-19-10-8-2/h1-2H,9-13H2,3-6H3.
What are the key properties of (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate?
(2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate has a molecular weight of 280.36 g/mol, XLogP of 1.88, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-3-prop-2-ynoxypropyl) 2,2-dimethyl-3-prop-2-ynoxypropanoate is sourced from PubChem (CID 90225103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).