2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one

C27H46O7 — CID 123518120

IUPAC2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCOC(C)(CC)C(=O)C(C)(C)OCCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C27H46O7/c1-13-26(11,22(29)20(5)6)33-17-16-32-25(9,10)23(30)27(12,14-2)34-18-15-31-24(7,8)21(28)19(3)4/h3,5,13-18H2,1-2,4,6-12H3
InChIKeyDCLZUCLBKIYKKO-UHFFFAOYSA-N
MW482.66 g/mol
LogP4.81
Rot. Bonds18

About 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one

2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one (PubChem CID 123518120) has the molecular formula C27H46O7 and a molecular weight of 482.66 g/mol. Its IUPAC name is 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one.

Molecular Properties

Compound Name2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one
PubChem CID123518120
Molecular FormulaC27H46O7
Molecular Weight482.66 g/mol
Exact Mass482.32
IUPAC Name2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one
SMILESC=C(C)C(=O)C(C)(C)OCCOC(C)(CC)C(=O)C(C)(C)OCCOC(C)(CC)C(=O)C(=C)C
InChIInChI=1S/C27H46O7/c1-13-26(11,22(29)20(5)6)33-17-16-32-25(9,10)23(30)27(12,14-2)34-18-15-31-24(7,8)21(28)19(3)4/h3,5,13-18H2,1-2,4,6-12H3
InChIKeyDCLZUCLBKIYKKO-UHFFFAOYSA-N
XLogP4.81
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.66
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one with MolForge

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Related Compounds

4-Ethyl-2-methyl-4-(3-methylpentoxy)hex-1-en-3-one
CID 88870341
4-(3-Ethylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 89035499
4-Ethyl-4-(3-ethyl-3-methoxypentoxy)-2-methylhex-1-en-3-one
CID 89071318
2,4-Dimethyl-4-(3-methylbutoxy)hex-1-en-3-one
CID 89076226
4-(3-Ethoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 89149978
4-(3-Methoxy-3-methylpentoxy)-2,4-dimethylpent-1-en-3-one
CID 89175886
4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylpent-1-en-3-one
CID 89179839
4-Ethyl-2-methyl-4-pentoxyhex-1-en-3-one
CID 89188364
4-Butoxy-4-ethyl-2-methylhex-1-en-3-one
CID 89190761
2,4-Dimethyl-4-(3-methylpentoxy)hex-1-en-3-one
CID 89256562
4-(3-Hydroxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 89328055
(4R)-4-(3-methoxy-3-methylpentoxy)-2,4-dimethylhex-1-en-3-one
CID 90360431

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one?
The IUPAC name of 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one (CID 123518120) is 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one.
What is the SMILES notation for 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one?
The canonical SMILES for 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one is C=C(C)C(=O)C(C)(C)OCCOC(C)(CC)C(=O)C(C)(C)OCCOC(C)(CC)C(=O)C(=C)C.
What is the InChIKey of 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one?
The InChIKey is DCLZUCLBKIYKKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O7/c1-13-26(11,22(29)20(5)6)33-17-16-32-25(9,10)23(30)27(12,14-2)34-18-15-31-24(7,8)21(28)19(3)4/h3,5,13-18H2,1-2,4,6-12H3.
What are the key properties of 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one?
2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one has a molecular weight of 482.66 g/mol, XLogP of 4.81, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethyl-4-oxohex-5-en-3-yl)oxyethoxy]-4-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2,4-dimethylhexan-3-one is sourced from PubChem (CID 123518120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).