(Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal

C13H22O3 — CID 138527484

IUPAC(Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal
SMILESCC(=O)/C(COCCC(C)(C)C)=C(/C)C=O
InChIInChI=1S/C13H22O3/c1-10(8-14)12(11(2)15)9-16-7-6-13(3,4)5/h8H,6-7,9H2,1-5H3/b12-10-
InChIKeyMWHCPEGGUFEPEZ-BENRWUELSA-N
MW226.32 g/mol
LogP2.54
Rot. Bonds6

About (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal

(Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal (PubChem CID 138527484) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal.

Molecular Properties

Compound Name(Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal
PubChem CID138527484
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal
SMILESCC(=O)/C(COCCC(C)(C)C)=C(/C)C=O
InChIInChI=1S/C13H22O3/c1-10(8-14)12(11(2)15)9-16-7-6-13(3,4)5/h8H,6-7,9H2,1-5H3/b12-10-
InChIKeyMWHCPEGGUFEPEZ-BENRWUELSA-N
XLogP2.54
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,3-dimethylbutoxy)ethoxy]propan-2-one
CID 157295783
tert-butyl 2-[2-(3,3-dimethylbutoxy)ethoxy]acetate
CID 176640180
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578
3,3-dimethylbutyl 3-oxobutanoate
CID 13081174
1-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 162486485
3-(3,3-dimethylbutoxy)-2-hydroxy-2-methylpropanoic acid
CID 66234015
N-[4-(3,3-dimethylbutoxy)-2-methylbutan-2-yl]-2-methylpropanamide
CID 139317240
1-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]-5,5-dimethylhexan-3-one
CID 176880291
2-(3,3-dimethylbutoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 66234093
3-amino-3-(3,3-dimethylbutoxy)butan-2-one
CID 174294149
3,3-dimethylbutyl 2,2-dimethylbutanoate
CID 59126222
1-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 131972620

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal?
The IUPAC name of (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal (CID 138527484) is (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal.
What is the SMILES notation for (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal?
The canonical SMILES for (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal is CC(=O)/C(COCCC(C)(C)C)=C(/C)C=O.
What is the InChIKey of (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal?
The InChIKey is MWHCPEGGUFEPEZ-BENRWUELSA-N. The full InChI is InChI=1S/C13H22O3/c1-10(8-14)12(11(2)15)9-16-7-6-13(3,4)5/h8H,6-7,9H2,1-5H3/b12-10-.
What are the key properties of (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal?
(Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal has a molecular weight of 226.32 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,3-dimethylbutoxymethyl)-2-methyl-4-oxopent-2-enal is sourced from PubChem (CID 138527484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).