2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate

C22H34O6 — CID 174794943

IUPAC2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate
SMILESC=CC(=O)OC(=CCC(C)C)C(=O)OC(=C(C)C(=O)OCC(C)C)C(C)CC
InChIInChI=1S/C22H34O6/c1-9-16(7)20(17(8)21(24)26-13-15(5)6)28-22(25)18(12-11-14(3)4)27-19(23)10-2/h10,12,14-16H,2,9,11,13H2,1,3-8H3
InChIKeyGDJNKPNNBNFVNW-UHFFFAOYSA-N
MW394.51 g/mol
LogP4.71
Rot. Bonds11

About 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate

2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate (PubChem CID 174794943) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate
PubChem CID174794943
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate
SMILESC=CC(=O)OC(=CCC(C)C)C(=O)OC(=C(C)C(=O)OCC(C)C)C(C)CC
InChIInChI=1S/C22H34O6/c1-9-16(7)20(17(8)21(24)26-13-15(5)6)28-22(25)18(12-11-14(3)4)27-19(23)10-2/h10,12,14-16H,2,9,11,13H2,1,3-8H3
InChIKeyGDJNKPNNBNFVNW-UHFFFAOYSA-N
XLogP4.71
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-2-acetyloxy-4-methylpent-2-enoate
CID 21632750
ethyl (E)-2-acetyloxy-4-methylpent-2-enoate
CID 10954570
ethyl (E)-2-(2,2-dimethylpropanoyloxy)hept-2-enoate
CID 21632756
ethyl (E)-2-(2,2-dimethylpropanoyloxy)-4-methylpent-2-enoate
CID 21632758
Ethyl 2-acetyloxy-4-methylpent-2-enoate
CID 53868304
2-methoxyethyl (E)-2-[(E)-hex-2-enoxy]but-2-enoate
CID 21580934
2-methoxyethyl (E)-2-[(E)-hex-2-enoxy]pent-2-enoate
CID 21580936
ethyl (4R)-4-methyl-2-oxo-3,4-dihydropyran-6-carboxylate
CID 101518177
methyl (Z)-4-methyl-2-prop-2-enoxypent-2-enoate
CID 101798230
propan-2-yl (E)-2-[(E)-hex-2-enoxy]-4-methylpent-2-enoate
CID 102010721
methyl (Z)-2-[(2E)-3,7-dimethylocta-2,6-dienoxy]pent-2-enoate
CID 134859050
ethyl (2Z,4R)-2-(3-oxopentan-2-ylidene)-4-propan-2-yl-3,4-dihydropyran-6-carboxylate
CID 134967423

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?
The IUPAC name of 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate (CID 174794943) is 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate.
What is the SMILES notation for 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?
The canonical SMILES for 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate is C=CC(=O)OC(=CCC(C)C)C(=O)OC(=C(C)C(=O)OCC(C)C)C(C)CC.
What is the InChIKey of 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?
The InChIKey is GDJNKPNNBNFVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O6/c1-9-16(7)20(17(8)21(24)26-13-15(5)6)28-22(25)18(12-11-14(3)4)27-19(23)10-2/h10,12,14-16H,2,9,11,13H2,1,3-8H3.
What are the key properties of 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate?
2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate has a molecular weight of 394.51 g/mol, XLogP of 4.71, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,4-dimethyl-3-(5-methyl-2-prop-2-enoyloxyhex-2-enoyl)oxyhex-2-enoate is sourced from PubChem (CID 174794943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).