2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate

C16H26O7 — CID 164970807

IUPAC2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCOCCCC(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C16H26O7/c1-4-13(3)16(19)23-12-11-22-15(18)7-6-8-20-9-10-21-14(17)5-2/h5,13H,2,4,6-12H2,1,3H3
InChIKeyDCCGOLNSLLZWDX-UHFFFAOYSA-N
MW330.38 g/mol
LogP1.64
Rot. Bonds13

About 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate

2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate (PubChem CID 164970807) has the molecular formula C16H26O7 and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate.

Molecular Properties

Compound Name2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
PubChem CID164970807
Molecular FormulaC16H26O7
Molecular Weight330.38 g/mol
Exact Mass330.17
IUPAC Name2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate
SMILESC=CC(=O)OCCOCCCC(=O)OCCOC(=O)C(C)CC
InChIInChI=1S/C16H26O7/c1-4-13(3)16(19)23-12-11-22-15(18)7-6-8-20-9-10-21-14(17)5-2/h5,13H,2,4,6-12H2,1,3H3
InChIKeyDCCGOLNSLLZWDX-UHFFFAOYSA-N
XLogP1.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-prop-2-enoyloxybutanoyloxy)ethyl 2-methylbutanoate
CID 58203094
1-O-[2-(2-methylbutanoyloxy)ethyl] 5-O-(2-prop-2-enoyloxyethyl) 4-ethyl-2-methylpentanedioate
CID 166589996
2-prop-2-enoxyethyl 4-prop-2-enoyloxybutanoate
CID 161381501
2-[6-(2-prop-2-enoyloxyethoxy)hexoxy]ethyl propanoate
CID 153320146
2-(5-prop-2-enoyloxypentan-2-yloxy)ethyl 2-methylbutanoate
CID 58040725
2-(3-prop-2-enoyloxypropylcarbamoyloxy)ethyl 2-methylbutanoate
CID 167317155
2-[2-[2-[6-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]hexoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 101134249
2-butoxyethyl prop-2-enoate;2-hydroxypropyl prop-2-enoate
CID 88684060
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-dodecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 11083788
2-docosoxyethyl prop-2-enoate
CID 87118947
icosakis(2-prop-2-enoyloxyethyl) 1-methylhentetracontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39-icosacarboxylate
CID 58241540
3-[2-[2-(3-prop-2-enoyloxypropoxy)ethoxy]ethoxy]propyl prop-2-enoate
CID 151846925

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate?
The IUPAC name of 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate (CID 164970807) is 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate.
What is the SMILES notation for 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate?
The canonical SMILES for 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate is C=CC(=O)OCCOCCCC(=O)OCCOC(=O)C(C)CC.
What is the InChIKey of 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate?
The InChIKey is DCCGOLNSLLZWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O7/c1-4-13(3)16(19)23-12-11-22-15(18)7-6-8-20-9-10-21-14(17)5-2/h5,13H,2,4,6-12H2,1,3H3.
What are the key properties of 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate?
2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate has a molecular weight of 330.38 g/mol, XLogP of 1.64, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-prop-2-enoyloxyethoxy)butanoyloxy]ethyl 2-methylbutanoate is sourced from PubChem (CID 164970807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).