[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate

C19H30O6 — CID 134170256

IUPAC[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate
SMILESC=CC(=C)OCC(CO)(COC(=O)C=C)COC(=O)CCC(C)(C)C
InChIInChI=1S/C19H30O6/c1-7-15(3)23-12-19(11-20,13-24-16(21)8-2)14-25-17(22)9-10-18(4,5)6/h7-8,20H,1-3,9-14H2,4-6H3
InChIKeyOGAOFZCKCRILIU-UHFFFAOYSA-N
MW354.44 g/mol
LogP2.78
Rot. Bonds12

About [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate

[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate (PubChem CID 134170256) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate.

Molecular Properties

Compound Name[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate
PubChem CID134170256
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate
SMILESC=CC(=C)OCC(CO)(COC(=O)C=C)COC(=O)CCC(C)(C)C
InChIInChI=1S/C19H30O6/c1-7-15(3)23-12-19(11-20,13-24-16(21)8-2)14-25-17(22)9-10-18(4,5)6/h7-8,20H,1-3,9-14H2,4-6H3
InChIKeyOGAOFZCKCRILIU-UHFFFAOYSA-N
XLogP2.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate?
The IUPAC name of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate (CID 134170256) is [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate.
What is the SMILES notation for [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate?
The canonical SMILES for [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate is C=CC(=C)OCC(CO)(COC(=O)C=C)COC(=O)CCC(C)(C)C.
What is the InChIKey of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate?
The InChIKey is OGAOFZCKCRILIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O6/c1-7-15(3)23-12-19(11-20,13-24-16(21)8-2)14-25-17(22)9-10-18(4,5)6/h7-8,20H,1-3,9-14H2,4-6H3.
What are the key properties of [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate?
[2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate has a molecular weight of 354.44 g/mol, XLogP of 2.78, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(buta-1,3-dien-2-yloxymethyl)-2-(hydroxymethyl)-3-prop-2-enoyloxypropyl] 4,4-dimethylpentanoate is sourced from PubChem (CID 134170256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).