1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate

C15H24O4 — CID 134419587

IUPAC1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate
SMILESC#CCOC(=O)C(C)C(C)(C)C(C)C(=O)OC(C)C
InChIInChI=1S/C15H24O4/c1-8-9-18-13(16)11(4)15(6,7)12(5)14(17)19-10(2)3/h1,10-12H,9H2,2-7H3
InChIKeyMKAHUXBNNHYIET-UHFFFAOYSA-N
MW268.35 g/mol
LogP2.41
Rot. Bonds6

About 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate

1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate (PubChem CID 134419587) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate.

Molecular Properties

Compound Name1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate
PubChem CID134419587
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate
SMILESC#CCOC(=O)C(C)C(C)(C)C(C)C(=O)OC(C)C
InChIInChI=1S/C15H24O4/c1-8-9-18-13(16)11(4)15(6,7)12(5)14(17)19-10(2)3/h1,10-12H,9H2,2-7H3
InChIKeyMKAHUXBNNHYIET-UHFFFAOYSA-N
XLogP2.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate?
The IUPAC name of 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate (CID 134419587) is 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate.
What is the SMILES notation for 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate?
The canonical SMILES for 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate is C#CCOC(=O)C(C)C(C)(C)C(C)C(=O)OC(C)C.
What is the InChIKey of 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate?
The InChIKey is MKAHUXBNNHYIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O4/c1-8-9-18-13(16)11(4)15(6,7)12(5)14(17)19-10(2)3/h1,10-12H,9H2,2-7H3.
What are the key properties of 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate?
1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate has a molecular weight of 268.35 g/mol, XLogP of 2.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propan-2-yl 5-O-prop-2-ynyl 2,3,3,4-tetramethylpentanedioate is sourced from PubChem (CID 134419587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).