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

C28H44O10 — CID 3507014

IUPAC[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C28H44O10/c1-7-22(29)34-17-13-9-11-15-24(31)36-19-27(3,4)20-38-26(33)28(5,6)21-37-25(32)16-12-10-14-18-35-23(30)8-2/h7-8H,1-2,9-21H2,3-6H3
InChIKeyHTMMMSIQFWMMIJ-UHFFFAOYSA-N
MW540.65 g/mol
LogP4.25
Rot. Bonds21

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

[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 3507014) has the molecular formula C28H44O10 and a molecular weight of 540.65 g/mol. Its IUPAC name is [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate
PubChem CID3507014
Molecular FormulaC28H44O10
Molecular Weight540.65 g/mol
Exact Mass540.29
IUPAC Name[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)OCCCCCC(=O)OCC(C)(C)COC(=O)C(C)(C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C28H44O10/c1-7-22(29)34-17-13-9-11-15-24(31)36-19-27(3,4)20-38-26(33)28(5,6)21-37-25(32)16-12-10-14-18-35-23(30)8-2/h7-8H,1-2,9-21H2,3-6H3
InChIKeyHTMMMSIQFWMMIJ-UHFFFAOYSA-N
XLogP4.25
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Frequently Asked Questions

What is the IUPAC name of [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate (CID 3507014) is [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate is C=CC(=O)OCCCCCC(=O)OCC(C)(C)COC(=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-dimethylpropyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is HTMMMSIQFWMMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44O10/c1-7-22(29)34-17-13-9-11-15-24(31)36-19-27(3,4)20-38-26(33)28(5,6)21-37-25(32)16-12-10-14-18-35-23(30)8-2/h7-8H,1-2,9-21H2,3-6H3.
What are the key properties of [3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate?
[3-[2,2-dimethyl-3-(6-prop-2-enoyloxyhexanoyloxy)propanoyl]oxy-2,2-dimethylpropyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 540.65 g/mol, XLogP of 4.25, 21 rotatable bonds, 0 hydrogen bond donors, and 10 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-dimethylpropyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 3507014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).