1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate

C18H26O8 — CID 89319202

IUPAC1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate
SMILESC=CC(=O)OCCCOC(=O)CCC(CC(=O)OCC)(C(C)=O)C(C)=O
InChIInChI=1S/C18H26O8/c1-5-15(21)25-10-7-11-26-16(22)8-9-18(13(3)19,14(4)20)12-17(23)24-6-2/h5H,1,6-12H2,2-4H3
InChIKeyYRDXHMAEFQSPPT-UHFFFAOYSA-N
MW370.40 g/mol
LogP1.55
Rot. Bonds13

About 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate

1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate (PubChem CID 89319202) has the molecular formula C18H26O8 and a molecular weight of 370.40 g/mol. Its IUPAC name is 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate.

Molecular Properties

Compound Name1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate
PubChem CID89319202
Molecular FormulaC18H26O8
Molecular Weight370.40 g/mol
Exact Mass370.16
IUPAC Name1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate
SMILESC=CC(=O)OCCCOC(=O)CCC(CC(=O)OCC)(C(C)=O)C(C)=O
InChIInChI=1S/C18H26O8/c1-5-15(21)25-10-7-11-26-16(22)8-9-18(13(3)19,14(4)20)12-17(23)24-6-2/h5H,1,6-12H2,2-4H3
InChIKeyYRDXHMAEFQSPPT-UHFFFAOYSA-N
XLogP1.55
TPSA113.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
tert-butyl prop-2-enoate;1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate;ethyl 3-oxobutanoate
CID 158748387
butyl prop-2-enoate;bis(ethyl prop-2-enoate)
CID 174617066
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
4-O-tert-butyl 1-O-(4-prop-2-enoyloxybutyl) butanedioate
CID 121288895
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
3-carbamoyloxypropyl prop-2-enoate
CID 58831010
3-aminopropyl 3-prop-2-enoyloxypropanoate
CID 142038573
1-O-ethyl 5-O-pent-4-enyl pentanedioate
CID 91718034
1-O,5-O-ditert-butyl 3-O-ethyl 3-acetylpentane-1,3,5-tricarboxylate
CID 59379790
2-(3-prop-2-enoyloxypropoxycarbonylamino)ethyl butanoate
CID 88854736

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate?
The IUPAC name of 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate (CID 89319202) is 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate.
What is the SMILES notation for 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate?
The canonical SMILES for 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate is C=CC(=O)OCCCOC(=O)CCC(CC(=O)OCC)(C(C)=O)C(C)=O.
What is the InChIKey of 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate?
The InChIKey is YRDXHMAEFQSPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O8/c1-5-15(21)25-10-7-11-26-16(22)8-9-18(13(3)19,14(4)20)12-17(23)24-6-2/h5H,1,6-12H2,2-4H3.
What are the key properties of 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate?
1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate has a molecular weight of 370.40 g/mol, XLogP of 1.55, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 6-O-(3-prop-2-enoyloxypropyl) 3,3-diacetylhexanedioate is sourced from PubChem (CID 89319202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).