butan-2-one;4-methylpent-3-en-2-one

C10H18O2 — CID 87594966

IUPACbutan-2-one;4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C.CCC(C)=O
InChIInChI=1S/C6H10O.C4H8O/c1-5(2)4-6(3)7;1-3-4(2)5/h4H,1-3H3;3H2,1-2H3
InChIKeyQMDBMTVUCNJUAV-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.53
Rot. Bonds2

About butan-2-one;4-methylpent-3-en-2-one

butan-2-one;4-methylpent-3-en-2-one (PubChem CID 87594966) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is butan-2-one;4-methylpent-3-en-2-one.

Molecular Properties

Compound Namebutan-2-one;4-methylpent-3-en-2-one
PubChem CID87594966
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namebutan-2-one;4-methylpent-3-en-2-one
SMILESCC(=O)C=C(C)C.CCC(C)=O
InChIInChI=1S/C6H10O.C4H8O/c1-5(2)4-6(3)7;1-3-4(2)5/h4H,1-3H3;3H2,1-2H3
InChIKeyQMDBMTVUCNJUAV-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

bis(butan-2-one);methane
CID 160665705
butan-2-one;ethane
CID 158905935
(Z)-4-methylhex-3-en-2-one
CID 12930146
butan-2-one;methanol;hydrate
CID 18949731
butan-2-one;methane;propan-2-one
CID 159882043
butan-2-one;oxotin
CID 57474512
acetylene;butan-2-one
CID 145415849
butan-2-one;methane;propan-2-one
CID 157260382
butan-2-one;ethane;propane
CID 169173049
butane-2,3-dione;butan-2-one
CID 158086231
4-aminohex-3-en-2-one
CID 57357968
butan-2-one;bis(2,2-dimethylpropane)
CID 162008029

Frequently Asked Questions

What is the IUPAC name of butan-2-one;4-methylpent-3-en-2-one?
The IUPAC name of butan-2-one;4-methylpent-3-en-2-one (CID 87594966) is butan-2-one;4-methylpent-3-en-2-one.
What is the SMILES notation for butan-2-one;4-methylpent-3-en-2-one?
The canonical SMILES for butan-2-one;4-methylpent-3-en-2-one is CC(=O)C=C(C)C.CCC(C)=O.
What is the InChIKey of butan-2-one;4-methylpent-3-en-2-one?
The InChIKey is QMDBMTVUCNJUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O.C4H8O/c1-5(2)4-6(3)7;1-3-4(2)5/h4H,1-3H3;3H2,1-2H3.
What are the key properties of butan-2-one;4-methylpent-3-en-2-one?
butan-2-one;4-methylpent-3-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-one;4-methylpent-3-en-2-one is sourced from PubChem (CID 87594966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).