[1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate

C28H38O11 — CID 56637616

IUPAC[1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate
SMILESC=CC(CC(COC(=O)C(=C)C)OC(=O)CC(C)=O)OC(C=C)CC(COC(=O)C(=C)C)OC(=O)CC(C)=O
InChIInChI=1S/C28H38O11/c1-9-21(13-23(15-35-27(33)17(3)4)38-25(31)11-19(7)29)37-22(10-2)14-24(16-36-28(34)18(5)6)39-26(32)12-20(8)30/h9-10,21-24H,1-3,5,11-16H2,4,6-8H3
InChIKeyMPEZFZXWZVUDHA-UHFFFAOYSA-N
MW550.60 g/mol
LogP2.91
Rot. Bonds20

About [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate

[1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate (PubChem CID 56637616) has the molecular formula C28H38O11 and a molecular weight of 550.60 g/mol. Its IUPAC name is [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate.

Molecular Properties

Compound Name[1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate
PubChem CID56637616
Molecular FormulaC28H38O11
Molecular Weight550.60 g/mol
Exact Mass550.24
IUPAC Name[1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate
SMILESC=CC(CC(COC(=O)C(=C)C)OC(=O)CC(C)=O)OC(C=C)CC(COC(=O)C(=C)C)OC(=O)CC(C)=O
InChIInChI=1S/C28H38O11/c1-9-21(13-23(15-35-27(33)17(3)4)38-25(31)11-19(7)29)37-22(10-2)14-24(16-36-28(34)18(5)6)39-26(32)12-20(8)30/h9-10,21-24H,1-3,5,11-16H2,4,6-8H3
InChIKeyMPEZFZXWZVUDHA-UHFFFAOYSA-N
XLogP2.91
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.60
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate?
The IUPAC name of [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate (CID 56637616) is [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate.
What is the SMILES notation for [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate?
The canonical SMILES for [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate is C=CC(CC(COC(=O)C(=C)C)OC(=O)CC(C)=O)OC(C=C)CC(COC(=O)C(=C)C)OC(=O)CC(C)=O.
What is the InChIKey of [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate?
The InChIKey is MPEZFZXWZVUDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O11/c1-9-21(13-23(15-35-27(33)17(3)4)38-25(31)11-19(7)29)37-22(10-2)14-24(16-36-28(34)18(5)6)39-26(32)12-20(8)30/h9-10,21-24H,1-3,5,11-16H2,4,6-8H3.
What are the key properties of [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate?
[1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate has a molecular weight of 550.60 g/mol, XLogP of 2.91, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methylprop-2-enoyloxy)-4-[6-(2-methylprop-2-enoyloxy)-5-(3-oxobutanoyloxy)hex-1-en-3-yl]oxyhex-5-en-2-yl] 3-oxobutanoate is sourced from PubChem (CID 56637616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).