1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate

C18H30O5 — CID 59499819

IUPAC1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)CC(C)COCC(C)(C)COCC(C)OC(=O)C=C
InChIInChI=1S/C18H30O5/c1-7-16(19)9-14(3)10-21-12-18(5,6)13-22-11-15(4)23-17(20)8-2/h7-8,14-15H,1-2,9-13H2,3-6H3
InChIKeyKNKJZHVALOUPAE-UHFFFAOYSA-N
MW326.43 g/mol
LogP2.94
Rot. Bonds13

About 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate

1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate (PubChem CID 59499819) has the molecular formula C18H30O5 and a molecular weight of 326.43 g/mol. Its IUPAC name is 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
PubChem CID59499819
Molecular FormulaC18H30O5
Molecular Weight326.43 g/mol
Exact Mass326.21
IUPAC Name1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)CC(C)COCC(C)(C)COCC(C)OC(=O)C=C
InChIInChI=1S/C18H30O5/c1-7-16(19)9-14(3)10-21-12-18(5,6)13-22-11-15(4)23-17(20)8-2/h7-8,14-15H,1-2,9-13H2,3-6H3
InChIKeyKNKJZHVALOUPAE-UHFFFAOYSA-N
XLogP2.94
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.43
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate (CID 59499819) is 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate is C=CC(=O)CC(C)COCC(C)(C)COCC(C)OC(=O)C=C.
What is the InChIKey of 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate?
The InChIKey is KNKJZHVALOUPAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O5/c1-7-16(19)9-14(3)10-21-12-18(5,6)13-22-11-15(4)23-17(20)8-2/h7-8,14-15H,1-2,9-13H2,3-6H3.
What are the key properties of 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate?
1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate has a molecular weight of 326.43 g/mol, XLogP of 2.94, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,2-dimethyl-3-(2-methyl-4-oxohex-5-enoxy)propoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 59499819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).