3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate

C17H28O4 — CID 175270584

IUPAC3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCOC(=O)C(=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H28O4/c1-12(16(3,4)5)14(18)20-10-9-11-21-15(19)13(2)17(6,7)8/h1-2,9-11H2,3-8H3
InChIKeyNUWFZCUENBYECE-UHFFFAOYSA-N
MW296.41 g/mol
LogP3.67
Rot. Bonds6

About 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate

3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate (PubChem CID 175270584) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate
PubChem CID175270584
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate
SMILESC=C(C(=O)OCCCOC(=O)C(=C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C17H28O4/c1-12(16(3,4)5)14(18)20-10-9-11-21-15(19)13(2)17(6,7)8/h1-2,9-11H2,3-8H3
InChIKeyNUWFZCUENBYECE-UHFFFAOYSA-N
XLogP3.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-silylpropyl 3,3-dimethyl-2-methylidenebutanoate
CID 123824812
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl 3,3-dimethyl-2-methylidenebutanoate
CID 87550777
methyl 3,3-dimethyl-2-methylidenebutanoate;pentyl 2-methylprop-2-enoate
CID 174795864
3-(2-methylprop-2-enoyloxy)propyl 2-methylprop-2-enoate;phosphoric acid
CID 87531056
2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate
CID 155660625
butyl 3,3,4-tribromo-2-methylidenebutanoate
CID 19901791
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
3-methoxypropyl 2-hydroxyprop-2-enoate
CID 21271092
pyridin-2-ylmethyl 3,3-dimethyl-2-methylidenebutanoate
CID 11458652
23,23-dimethyltetracosyl 2-methylprop-2-enoate
CID 178182049
14-[(2-methylpropan-2-yl)oxy]tetradecyl 2-methylprop-2-enoate
CID 166506035

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate?
The IUPAC name of 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate (CID 175270584) is 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate.
What is the SMILES notation for 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate?
The canonical SMILES for 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate is C=C(C(=O)OCCCOC(=O)C(=C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate?
The InChIKey is NUWFZCUENBYECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-12(16(3,4)5)14(18)20-10-9-11-21-15(19)13(2)17(6,7)8/h1-2,9-11H2,3-8H3.
What are the key properties of 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate?
3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate has a molecular weight of 296.41 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-methylidenebutanoyl)oxypropyl 3,3-dimethyl-2-methylidenebutanoate is sourced from PubChem (CID 175270584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).