4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate

C27H38O11 — CID 59248519

IUPAC4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate
SMILESC=C(C)C(=O)OCC(COC(=O)CCC(=O)OCC1CCCCO1)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C27H38O11/c1-18(2)24(30)36-15-27(16-37-25(31)19(3)4,17-38-26(32)20(5)6)14-35-23(29)11-10-22(28)34-13-21-9-7-8-12-33-21/h21H,1,3,5,7-17H2,2,4,6H3
InChIKeyHMKOWQUKOCSMDB-UHFFFAOYSA-N
MW538.59 g/mol
LogP2.77
Rot. Bonds16

About 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate

4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate (PubChem CID 59248519) has the molecular formula C27H38O11 and a molecular weight of 538.59 g/mol. Its IUPAC name is 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate.

Molecular Properties

Compound Name4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate
PubChem CID59248519
Molecular FormulaC27H38O11
Molecular Weight538.59 g/mol
Exact Mass538.24
IUPAC Name4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate
SMILESC=C(C)C(=O)OCC(COC(=O)CCC(=O)OCC1CCCCO1)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C27H38O11/c1-18(2)24(30)36-15-27(16-37-25(31)19(3)4,17-38-26(32)20(5)6)14-35-23(29)11-10-22(28)34-13-21-9-7-8-12-33-21/h21H,1,3,5,7-17H2,2,4,6H3
InChIKeyHMKOWQUKOCSMDB-UHFFFAOYSA-N
XLogP2.77
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

ethanol;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 67764408
oxan-2-ylmethyl 3-aminopropanoate
CID 61279646
oxan-2-ylmethyl 3-(oxolan-2-ylmethoxy)propanoate
CID 78885532
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 2-methylprop-2-enoate;oxolane
CID 90200711
oxolan-2-ylmethyl 3-aminopropanoate
CID 22321347
oxan-2-ylmethyl 6-acetamidohexanoate
CID 134050656
8-methylnonyl 2-methylprop-2-enoate;oxolan-2-ylmethyl 2-methylprop-2-enoate
CID 70019824
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
1-O-(2-bromoethyl) 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] butanedioate
CID 59248547
oxolan-2-ylmethyl 5-hydroxy-4-oxopentanoate
CID 174653429
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
[(2R)-oxolan-2-yl]methyl propanoate
CID 36691172

Frequently Asked Questions

What is the IUPAC name of 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate?
The IUPAC name of 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate (CID 59248519) is 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate.
What is the SMILES notation for 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate?
The canonical SMILES for 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate is C=C(C)C(=O)OCC(COC(=O)CCC(=O)OCC1CCCCO1)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate?
The InChIKey is HMKOWQUKOCSMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O11/c1-18(2)24(30)36-15-27(16-37-25(31)19(3)4,17-38-26(32)20(5)6)14-35-23(29)11-10-22(28)34-13-21-9-7-8-12-33-21/h21H,1,3,5,7-17H2,2,4,6H3.
What are the key properties of 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate?
4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate has a molecular weight of 538.59 g/mol, XLogP of 2.77, 16 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 1-O-(oxan-2-ylmethyl) butanedioate is sourced from PubChem (CID 59248519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).