5-methylidene-1-(4-methylphenyl)heptan-3-one

C15H20O — CID 105113317

IUPAC5-methylidene-1-(4-methylphenyl)heptan-3-one
SMILESC=C(CC)CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-4-12(2)11-15(16)10-9-14-7-5-13(3)6-8-14/h5-8H,2,4,9-11H2,1,3H3
InChIKeyLWTWVLXSSQBADK-UHFFFAOYSA-N
MW216.32 g/mol
LogP3.85
Rot. Bonds6

About 5-methylidene-1-(4-methylphenyl)heptan-3-one

5-methylidene-1-(4-methylphenyl)heptan-3-one (PubChem CID 105113317) has the molecular formula C15H20O and a molecular weight of 216.32 g/mol. Its IUPAC name is 5-methylidene-1-(4-methylphenyl)heptan-3-one.

Molecular Properties

Compound Name5-methylidene-1-(4-methylphenyl)heptan-3-one
PubChem CID105113317
Molecular FormulaC15H20O
Molecular Weight216.32 g/mol
Exact Mass216.15
IUPAC Name5-methylidene-1-(4-methylphenyl)heptan-3-one
SMILESC=C(CC)CC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H20O/c1-4-12(2)11-15(16)10-9-14-7-5-13(3)6-8-14/h5-8H,2,4,9-11H2,1,3H3
InChIKeyLWTWVLXSSQBADK-UHFFFAOYSA-N
XLogP3.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(3-methylidenepentyl)benzene
CID 18956749
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-hydroxy-4-(4-methylphenyl)butan-2-one
CID 22628483
2-methyl-5-(4-methylphenyl)pent-1-en-3-one
CID 105113096
5-ethyl-1-(4-methylphenyl)heptan-3-one
CID 105125451
1-(4-methylphenyl)dodecan-3-one
CID 105086419
6-ethylsulfonyl-1-(4-methylphenyl)hexan-3-one
CID 105103997
ethane;4-(4-methylphenyl)butan-2-one
CID 142847870
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
1-(4-chlorophenyl)-4-(4-methylphenyl)butan-2-one
CID 62503294
1-(4-chlorophenyl)-4-methylidenehexan-2-one
CID 66044563
ethane;3-(4-methylphenyl)propanamide
CID 142510251

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-1-(4-methylphenyl)heptan-3-one?
The IUPAC name of 5-methylidene-1-(4-methylphenyl)heptan-3-one (CID 105113317) is 5-methylidene-1-(4-methylphenyl)heptan-3-one.
What is the SMILES notation for 5-methylidene-1-(4-methylphenyl)heptan-3-one?
The canonical SMILES for 5-methylidene-1-(4-methylphenyl)heptan-3-one is C=C(CC)CC(=O)CCc1ccc(C)cc1.
What is the InChIKey of 5-methylidene-1-(4-methylphenyl)heptan-3-one?
The InChIKey is LWTWVLXSSQBADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O/c1-4-12(2)11-15(16)10-9-14-7-5-13(3)6-8-14/h5-8H,2,4,9-11H2,1,3H3.
What are the key properties of 5-methylidene-1-(4-methylphenyl)heptan-3-one?
5-methylidene-1-(4-methylphenyl)heptan-3-one has a molecular weight of 216.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-1-(4-methylphenyl)heptan-3-one is sourced from PubChem (CID 105113317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).