[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate

C28H42O11 — CID 87131387

IUPAC[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(C)(C)C(=O)OC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C28H42O11/c1-7-21(29)35-17-13-9-11-15-23(31)37-19-27(3,4)25(33)39-26(34)28(5,6)20-38-24(32)16-12-10-14-18-36-22(30)8-2/h7-8H,1-2,9-20H2,3-6H3
InChIKeyHWDSIFJLOFRPCA-UHFFFAOYSA-N
MW554.63 g/mol
LogP3.77
Rot. Bonds20

About [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate

[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 87131387) has the molecular formula C28H42O11 and a molecular weight of 554.63 g/mol. Its IUPAC name is [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate
PubChem CID87131387
Molecular FormulaC28H42O11
Molecular Weight554.63 g/mol
Exact Mass554.27
IUPAC Name[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(C)(C)C(=O)OC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C28H42O11/c1-7-21(29)35-17-13-9-11-15-23(31)37-19-27(3,4)25(33)39-26(34)28(5,6)20-38-24(32)16-12-10-14-18-36-22(30)8-2/h7-8H,1-2,9-20H2,3-6H3
InChIKeyHWDSIFJLOFRPCA-UHFFFAOYSA-N
XLogP3.77
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.63
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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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Frequently Asked Questions

What is the IUPAC name of [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate (CID 87131387) is [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCC(C)(C)C(=O)OC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C.
What is the InChIKey of [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is HWDSIFJLOFRPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O11/c1-7-21(29)35-17-13-9-11-15-23(31)37-19-27(3,4)25(33)39-26(34)28(5,6)20-38-24(32)16-12-10-14-18-36-22(30)8-2/h7-8H,1-2,9-20H2,3-6H3.
What are the key properties of [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate?
[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 554.63 g/mol, XLogP of 3.77, 20 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethyl-3-oxopropyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 87131387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).