1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one

C9H16O3 — CID 107508235

IUPAC1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one
SMILESC=C(C)CCOCC(=O)COC
InChIInChI=1S/C9H16O3/c1-8(2)4-5-12-7-9(10)6-11-3/h1,4-7H2,2-3H3
InChIKeySRRDIUUYYHUZAC-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.18
Rot. Bonds7

About 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one

1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one (PubChem CID 107508235) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one.

Molecular Properties

Compound Name1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one
PubChem CID107508235
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one
SMILESC=C(C)CCOCC(=O)COC
InChIInChI=1S/C9H16O3/c1-8(2)4-5-12-7-9(10)6-11-3/h1,4-7H2,2-3H3
InChIKeySRRDIUUYYHUZAC-UHFFFAOYSA-N
XLogP1.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(2-methoxyethoxy)propan-2-one
CID 14893271
1-methoxy-3-[2-(3-methoxypropoxy)ethoxy]propan-2-one
CID 107508246
1-methoxy-6-methylhept-6-en-3-one
CID 114473504
2-(3-methylbut-3-enoxymethyl)prop-2-en-1-amine
CID 103075155
1-methoxy-3-(2-methylpropoxy)propan-2-one
CID 107507918
ethyl 2,2-dimethyl-4-(3-methylbut-3-enoxy)-3-oxobutanoate
CID 114470322
1-(2-methoxyethoxy)-4-sulfanylbutan-2-one
CID 159103508
1-[2-(2-methoxyethoxy)ethoxy]pentan-2-one
CID 104563962
1-O-methyl 2-O-(3-methylbut-3-enyl) oxalate
CID 155640793
1-(2-methoxyethoxy)-5-[2-(2-oxopropoxy)ethoxy]pentan-2-one
CID 58143519
4-(2-methylprop-2-enoxy)butanoic acid
CID 10103402
1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 89328911

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one?
The IUPAC name of 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one (CID 107508235) is 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one.
What is the SMILES notation for 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one?
The canonical SMILES for 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one is C=C(C)CCOCC(=O)COC.
What is the InChIKey of 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one?
The InChIKey is SRRDIUUYYHUZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-8(2)4-5-12-7-9(10)6-11-3/h1,4-7H2,2-3H3.
What are the key properties of 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one?
1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-(3-methylbut-3-enoxy)propan-2-one is sourced from PubChem (CID 107508235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).