2-methylidene-1-(2-propylphenyl)pentane-1,3-dione

C15H18O2 — CID 164569828

IUPAC2-methylidene-1-(2-propylphenyl)pentane-1,3-dione
SMILESC=C(C(=O)CC)C(=O)c1ccccc1CCC
InChIInChI=1S/C15H18O2/c1-4-8-12-9-6-7-10-13(12)15(17)11(3)14(16)5-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyYNYSQLQSYFYACB-UHFFFAOYSA-N
MW230.31 g/mol
LogP3.36
Rot. Bonds6

About 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione

2-methylidene-1-(2-propylphenyl)pentane-1,3-dione (PubChem CID 164569828) has the molecular formula C15H18O2 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione.

Molecular Properties

Compound Name2-methylidene-1-(2-propylphenyl)pentane-1,3-dione
PubChem CID164569828
Molecular FormulaC15H18O2
Molecular Weight230.31 g/mol
Exact Mass230.13
IUPAC Name2-methylidene-1-(2-propylphenyl)pentane-1,3-dione
SMILESC=C(C(=O)CC)C(=O)c1ccccc1CCC
InChIInChI=1S/C15H18O2/c1-4-8-12-9-6-7-10-13(12)15(17)11(3)14(16)5-2/h6-7,9-10H,3-5,8H2,1-2H3
InChIKeyYNYSQLQSYFYACB-UHFFFAOYSA-N
XLogP3.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

barium(2+);bis(2-propylbenzoate)
CID 101299930
1-(2-propylphenyl)ethenol
CID 89240118
2-bromo-1-(2-propylphenyl)ethanone
CID 22121427
2-propylbenzohydrazide
CID 140653675
2-propanoylbenzoic acid;2-propylbenzoic acid
CID 159537259
methane;methyl 2-propylbenzoate
CID 167647144
1-[(3Z)-hexa-1,3,5-trien-2-yl]-2-propylbenzene
CID 145354359
CID 101318009
CID 101318009
carbonic acid;ethyl 2-propylbenzoate
CID 174721035
2-(2-propylphenyl)acetic acid
CID 46897017
bis(2-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172807376
1-ethyl-2-pent-1-en-2-ylbenzene
CID 173350978

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione?
The IUPAC name of 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione (CID 164569828) is 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione.
What is the SMILES notation for 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione?
The canonical SMILES for 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione is C=C(C(=O)CC)C(=O)c1ccccc1CCC.
What is the InChIKey of 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione?
The InChIKey is YNYSQLQSYFYACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O2/c1-4-8-12-9-6-7-10-13(12)15(17)11(3)14(16)5-2/h6-7,9-10H,3-5,8H2,1-2H3.
What are the key properties of 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione?
2-methylidene-1-(2-propylphenyl)pentane-1,3-dione has a molecular weight of 230.31 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-1-(2-propylphenyl)pentane-1,3-dione is sourced from PubChem (CID 164569828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).