2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate

C15H24O4-2 — CID 23174463

IUPAC2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC(C)(C)C)(CC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C15H26O4/c1-10(11(16)17)15(12(18)19,8-13(2,3)4)9-14(5,6)7/h1,8-9H2,2-7H3,(H,16,17)(H,18,19)/p-2
InChIKeyWINSQANVVHALMK-UHFFFAOYSA-L
MW268.35 g/mol
LogP0.90
Rot. Bonds5

About 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate

2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate (PubChem CID 23174463) has the molecular formula C15H24O4-2 and a molecular weight of 268.35 g/mol. Its IUPAC name is 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate.

Molecular Properties

Compound Name2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate
PubChem CID23174463
Molecular FormulaC15H24O4-2
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate
SMILESC=C(C(=O)[O-])C(CC(C)(C)C)(CC(C)(C)C)C(=O)[O-]
InChIInChI=1S/C15H26O4/c1-10(11(16)17)15(12(18)19,8-13(2,3)4)9-14(5,6)7/h1,8-9H2,2-7H3,(H,16,17)(H,18,19)/p-2
InChIKeyWINSQANVVHALMK-UHFFFAOYSA-L
XLogP0.90
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 50.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate?
The IUPAC name of 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate (CID 23174463) is 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate.
What is the SMILES notation for 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate?
The canonical SMILES for 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate is C=C(C(=O)[O-])C(CC(C)(C)C)(CC(C)(C)C)C(=O)[O-].
What is the InChIKey of 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate?
The InChIKey is WINSQANVVHALMK-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H26O4/c1-10(11(16)17)15(12(18)19,8-13(2,3)4)9-14(5,6)7/h1,8-9H2,2-7H3,(H,16,17)(H,18,19)/p-2.
What are the key properties of 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate?
2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate has a molecular weight of 268.35 g/mol, XLogP of 0.90, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,2-dimethylpropyl)-3-methylidenebutanedioate is sourced from PubChem (CID 23174463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).