(3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate

C16H28O4 — CID 88562783

IUPAC(3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate
SMILESC=CC(=O)OC(COC(=O)C(C)(C)CCC)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-8-10-16(6,7)14(18)19-11-12(15(3,4)5)20-13(17)9-2/h9,12H,2,8,10-11H2,1,3-7H3
InChIKeyBOHDKBRZVZVJAI-UHFFFAOYSA-N
MW284.40 g/mol
LogP3.50
Rot. Bonds7

About (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate

(3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate (PubChem CID 88562783) has the molecular formula C16H28O4 and a molecular weight of 284.40 g/mol. Its IUPAC name is (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate
PubChem CID88562783
Molecular FormulaC16H28O4
Molecular Weight284.40 g/mol
Exact Mass284.20
IUPAC Name(3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate
SMILESC=CC(=O)OC(COC(=O)C(C)(C)CCC)C(C)(C)C
InChIInChI=1S/C16H28O4/c1-8-10-16(6,7)14(18)19-11-12(15(3,4)5)20-13(17)9-2/h9,12H,2,8,10-11H2,1,3-7H3
InChIKeyBOHDKBRZVZVJAI-UHFFFAOYSA-N
XLogP3.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 53.50
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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Related Compounds

prop-2-enoyl 2,2-dimethylpentanoate
CID 164546657
2-prop-2-enoyloxypropyl 2,2-dimethylbutanoate
CID 59264341
[1-(diethylamino)-2,2-dimethylpropyl] prop-2-enoate
CID 54194729
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852
2-(2-methylpentan-2-ylcarbamoyloxy)butyl prop-2-enoate
CID 122555494
magnesium bis(4-prop-2-enoyloxy-2-(2-prop-2-enoyloxypropyl)-2-propylpentanoate)
CID 141469581
1-aminopropyl prop-2-enoate;butane
CID 87190109
(5-hydroxy-7-prop-2-enoyloxy-5-propylnonan-3-yl) prop-2-enoate
CID 173131238
(2-amino-2-methylheptan-4-yl) prop-2-enoate
CID 175405204
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
2-methylpropyl 2,2-dimethylheptanoate
CID 58096950
[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl] 2,2-dimethylpentanoate
CID 167457849

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate?
The IUPAC name of (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate (CID 88562783) is (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate.
What is the SMILES notation for (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate?
The canonical SMILES for (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate is C=CC(=O)OC(COC(=O)C(C)(C)CCC)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate?
The InChIKey is BOHDKBRZVZVJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O4/c1-8-10-16(6,7)14(18)19-11-12(15(3,4)5)20-13(17)9-2/h9,12H,2,8,10-11H2,1,3-7H3.
What are the key properties of (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate?
(3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate has a molecular weight of 284.40 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-prop-2-enoyloxybutyl) 2,2-dimethylpentanoate is sourced from PubChem (CID 88562783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).