butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate

C53H102O12 — CID 157193560

IUPACbutyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CCCO1.CCC(C)(C)C(=O)OCCOC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H28O2.C11H20O3.C10H20O2.C9H18O3.C9H16O2/c1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-4-11(2,3)10(12)14-8-9-6-5-7-13-9;1-5-7-8-12-9(11)10(3,4)6-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7-11-8(10)9(3,4)6-2/h12H,6-11H2,1-5H3;9H,4-8H2,1-3H3;5-8H2,1-4H3;5-7H2,1-4H3;5H,1,6-7H2,2-4H3
InChIKeyAPZCYFPPVGOYBC-UHFFFAOYSA-N
MW931.39 g/mol
LogP12.86
Rot. Bonds26

About butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate

butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate (PubChem CID 157193560) has the molecular formula C53H102O12 and a molecular weight of 931.39 g/mol. Its IUPAC name is butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
PubChem CID157193560
Molecular FormulaC53H102O12
Molecular Weight931.39 g/mol
Exact Mass930.74
IUPAC Namebutyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate
SMILESC=CCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CCCO1.CCC(C)(C)C(=O)OCCOC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC
InChIInChI=1S/C14H28O2.C11H20O3.C10H20O2.C9H18O3.C9H16O2/c1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-4-11(2,3)10(12)14-8-9-6-5-7-13-9;1-5-7-8-12-9(11)10(3,4)6-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7-11-8(10)9(3,4)6-2/h12H,6-11H2,1-5H3;9H,4-8H2,1-3H3;5-8H2,1-4H3;5-7H2,1-4H3;5H,1,6-7H2,2-4H3
InChIKeyAPZCYFPPVGOYBC-UHFFFAOYSA-N
XLogP12.86
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500931.39
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate with MolForge

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Related Compounds

2,3-dihydroxypropyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2-methylbutanoate
CID 159604841
2-ethylhexyl prop-2-enyl carbonate
CID 91693070
1-O-butyl 5-O-(oxiran-2-ylmethyl) 4-ethyl-2,2,4-trimethylpentanedioate
CID 174345875
1-O-(2-ethylhexyl) 3-O-hexadecyl 2,2-dimethylpropanedioate
CID 91714525
prop-2-enyl 2,2-dimethylbutanoate
CID 18714422
2-ethylhexyl 2,2,4,4-tetramethylpentanoate
CID 88906717
ethyl 2,2-dimethylbutanoate;2-[3-[3-(2-ethylhexoxy)-2,2-dimethyl-3-oxopropyl]sulfanylpropanoyloxy]ethyl 2,2-dimethylbutanoate
CID 91526798
2-ethylhexyl 2,2-dimethylbutanoate;nonan-3-yl 2,2-dimethylbutanoate
CID 90910622
2-ethylhexyl (Z)-2-ethyl-2-methylpent-3-enoate
CID 88901213
butan-2-ylbenzene;2-ethylhexyl 2,2-dimethylbutanoate;hexyl 2,2-dimethylbutanoate;bis([2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,2-dimethylbutanoate);2-methoxyethyl 2,2-dimethylbutanoate;bis(2-(2-methylprop-2-enoyloxy)ethyl 2,2-dimethylbutanoate)
CID 158943986
2-ethylhexyl 2-amino-2-methylbutanoate
CID 79799240
(6-ethyl-2,2,4,4-tetramethyloctyl) prop-2-enoate;oxolan-2-ylmethyl prop-2-enoate
CID 144612012

Frequently Asked Questions

What is the IUPAC name of butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
The IUPAC name of butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate (CID 157193560) is butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate.
What is the SMILES notation for butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
The canonical SMILES for butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate is C=CCOC(=O)C(C)(C)CC.CCC(C)(C)C(=O)OCC1CCCO1.CCC(C)(C)C(=O)OCCOC.CCCCC(CC)COC(=O)C(C)(C)CC.CCCCOC(=O)C(C)(C)CC.
What is the InChIKey of butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
The InChIKey is APZCYFPPVGOYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C11H20O3.C10H20O2.C9H18O3.C9H16O2/c1-6-9-10-12(7-2)11-16-13(15)14(4,5)8-3;1-4-11(2,3)10(12)14-8-9-6-5-7-13-9;1-5-7-8-12-9(11)10(3,4)6-2;1-5-9(2,3)8(10)12-7-6-11-4;1-5-7-11-8(10)9(3,4)6-2/h12H,6-11H2,1-5H3;9H,4-8H2,1-3H3;5-8H2,1-4H3;5-7H2,1-4H3;5H,1,6-7H2,2-4H3.
What are the key properties of butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate?
butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate has a molecular weight of 931.39 g/mol, XLogP of 12.86, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-dimethylbutanoate;2-ethylhexyl 2,2-dimethylbutanoate;2-methoxyethyl 2,2-dimethylbutanoate;oxolan-2-ylmethyl 2,2-dimethylbutanoate;prop-2-enyl 2,2-dimethylbutanoate is sourced from PubChem (CID 157193560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).