2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one

C13H22O2 — CID 164597164

IUPAC2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one
SMILESC=C(CC(C)=O)OCCC.C=CC(=C)C
InChIInChI=1S/C8H14O2.C5H8/c1-4-5-10-8(3)6-7(2)9;1-4-5(2)3/h3-6H2,1-2H3;4H,1-2H2,3H3
InChIKeySXMAVSRQVOTIGT-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.65
Rot. Bonds6

About 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one

2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one (PubChem CID 164597164) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one.

Molecular Properties

Compound Name2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one
PubChem CID164597164
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one
SMILESC=C(CC(C)=O)OCCC.C=CC(=C)C
InChIInChI=1S/C8H14O2.C5H8/c1-4-5-10-8(3)6-7(2)9;1-4-5(2)3/h3-6H2,1-2H3;4H,1-2H2,3H3
InChIKeySXMAVSRQVOTIGT-UHFFFAOYSA-N
XLogP3.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4,5-Dibutoxypent-4-en-2-one
CID 139599900
4-Pent-4-enoxybutan-2-one
CID 79113421
1-Propoxyhex-5-en-3-one
CID 105083117
4-(3-Methylbut-3-enoxy)butan-2-one
CID 114470361
4-Propoxypent-4-en-2-one
CID 164597165

Frequently Asked Questions

What is the IUPAC name of 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one?
The IUPAC name of 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one (CID 164597164) is 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one.
What is the SMILES notation for 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one?
The canonical SMILES for 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one is C=C(CC(C)=O)OCCC.C=CC(=C)C.
What is the InChIKey of 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one?
The InChIKey is SXMAVSRQVOTIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C5H8/c1-4-5-10-8(3)6-7(2)9;1-4-5(2)3/h3-6H2,1-2H3;4H,1-2H2,3H3.
What are the key properties of 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one?
2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one has a molecular weight of 210.32 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbuta-1,3-diene;4-propoxypent-4-en-2-one is sourced from PubChem (CID 164597164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).