2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate

C25H46O7 — CID 166868525

IUPAC2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
SMILESCOC(C)(C)CCOC(C)(C)CCOC(C)(C)C(=O)/C=C\C(=O)OCC(C)OC(C)(C)C
InChIInChI=1S/C25H46O7/c1-19(32-22(2,3)4)18-29-21(27)13-12-20(26)25(9,10)31-17-15-24(7,8)30-16-14-23(5,6)28-11/h12-13,19H,14-18H2,1-11H3/b13-12-
InChIKeyNFGSJUQHFYLCPD-SEYXRHQNSA-N
MW458.64 g/mol
LogP4.65
Rot. Bonds15

About 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate

2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate (PubChem CID 166868525) has the molecular formula C25H46O7 and a molecular weight of 458.64 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
PubChem CID166868525
Molecular FormulaC25H46O7
Molecular Weight458.64 g/mol
Exact Mass458.32
IUPAC Name2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate
SMILESCOC(C)(C)CCOC(C)(C)CCOC(C)(C)C(=O)/C=C\C(=O)OCC(C)OC(C)(C)C
InChIInChI=1S/C25H46O7/c1-19(32-22(2,3)4)18-29-21(27)13-12-20(26)25(9,10)31-17-15-24(7,8)30-16-14-23(5,6)28-11/h12-13,19H,14-18H2,1-11H3/b13-12-
InChIKeyNFGSJUQHFYLCPD-SEYXRHQNSA-N
XLogP4.65
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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2-(2,6,6-Trimethyl-5-oxopyran-2-yl)ethyl acetate
CID 11053346
[(1S,5R)-5-acetyloxy-5-(methoxymethyl)-4-oxocyclopent-2-en-1-yl] acetate
CID 23255408
4-(2-Methyl-3-oxopent-4-en-2-yl)oxybutan-2-yl prop-2-enoate
CID 88957660
[2-Methyl-4-(3-oxopent-4-en-2-yloxy)butan-2-yl] prop-2-enoate
CID 89151525
[3-methyl-3-[(E)-6-methyl-6-(2-methyl-1-prop-2-enoyloxypropan-2-yl)oxyhept-3-en-2-yl]oxy-2-oxobutyl] prop-2-enoate
CID 118667283
2-[2-[6-(2-Ethylbutoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl 5-methyl-5-(2-methylbutoxy)-4-oxohex-2-enoate
CID 123354943
5-[1-[1-(5-Hydroxy-5-methyl-4-oxohex-2-enoyl)oxypropan-2-yloxy]propan-2-yloxy]-5-methyl-4-oxohex-2-enoic acid
CID 123905657
4-O-[2,2-dimethyl-3-[(2-methylpropan-2-yl)oxy]propyl] 1-O-[2-[2-[(E)-5,5-dimethyl-4-oxohex-2-enoyl]oxyethoxy]ethyl] (E)-but-2-enedioate
CID 131990657
1-(2-Methyl-3-oxopent-4-en-2-yl)oxypropan-2-yl prop-2-enoate
CID 134185939
ethane;2-[(4E,6Z)-4-ethenyl-2-methyl-3-oxoocta-4,6-dien-2-yl]oxyethyl (2E,3Z)-2-propylidenehexa-3,5-dienoate
CID 144507860
ethane;1-[(4E,6Z)-2-methyl-3-oxo-4-[(Z)-prop-1-enyl]octa-4,6-dien-2-yl]oxypropan-2-yl (Z,2E)-2-ethylidenehex-3-enoate
CID 144507862

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate (CID 166868525) is 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate is COC(C)(C)CCOC(C)(C)CCOC(C)(C)C(=O)/C=C\C(=O)OCC(C)OC(C)(C)C.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
The InChIKey is NFGSJUQHFYLCPD-SEYXRHQNSA-N. The full InChI is InChI=1S/C25H46O7/c1-19(32-22(2,3)4)18-29-21(27)13-12-20(26)25(9,10)31-17-15-24(7,8)30-16-14-23(5,6)28-11/h12-13,19H,14-18H2,1-11H3/b13-12-.
What are the key properties of 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate?
2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate has a molecular weight of 458.64 g/mol, XLogP of 4.65, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxy]propyl (Z)-5-[3-(3-methoxy-3-methylbutoxy)-3-methylbutoxy]-5-methyl-4-oxohex-2-enoate is sourced from PubChem (CID 166868525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).