1-(4-butylphenyl)heptan-4-one

C17H26O — CID 83921783

IUPAC1-(4-butylphenyl)heptan-4-one
SMILESCCCCc1ccc(CCCC(=O)CCC)cc1
InChIInChI=1S/C17H26O/c1-3-5-8-15-11-13-16(14-12-15)9-6-10-17(18)7-4-2/h11-14H,3-10H2,1-2H3
InChIKeyYRYBDHLMNFQDER-UHFFFAOYSA-N
MW246.39 g/mol
LogP4.72
Rot. Bonds9

About 1-(4-butylphenyl)heptan-4-one

1-(4-butylphenyl)heptan-4-one (PubChem CID 83921783) has the molecular formula C17H26O and a molecular weight of 246.39 g/mol. Its IUPAC name is 1-(4-butylphenyl)heptan-4-one.

Molecular Properties

Compound Name1-(4-butylphenyl)heptan-4-one
PubChem CID83921783
Molecular FormulaC17H26O
Molecular Weight246.39 g/mol
Exact Mass246.20
IUPAC Name1-(4-butylphenyl)heptan-4-one
SMILESCCCCc1ccc(CCCC(=O)CCC)cc1
InChIInChI=1S/C17H26O/c1-3-5-8-15-11-13-16(14-12-15)9-6-10-17(18)7-4-2/h11-14H,3-10H2,1-2H3
InChIKeyYRYBDHLMNFQDER-UHFFFAOYSA-N
XLogP4.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-(trifluoromethyl)phenyl]heptan-4-one
CID 64522928
1-(4-propoxyphenyl)heptan-4-one
CID 83932327
5-(4-butylphenyl)pentan-2-one;ethane
CID 143473141
1-(4-hydroxyphenyl)heptan-3-one
CID 154262256
1-(4-chloro-3-methylphenyl)heptan-4-one
CID 83937386
1-(4-butylphenyl)heptane-1,5-dione
CID 58301472
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
1-(4-aminophenyl)hexan-3-one
CID 116605405
1-(4-methylphenyl)dodecan-3-one
CID 105086419
1-(4-butylphenyl)-2-sulfanylethanone
CID 94681416
1-(5-ethyl-2-pyridinyl)heptan-4-one
CID 79738865
1-(4-aminophenyl)nonan-3-one
CID 116605500

Frequently Asked Questions

What is the IUPAC name of 1-(4-butylphenyl)heptan-4-one?
The IUPAC name of 1-(4-butylphenyl)heptan-4-one (CID 83921783) is 1-(4-butylphenyl)heptan-4-one.
What is the SMILES notation for 1-(4-butylphenyl)heptan-4-one?
The canonical SMILES for 1-(4-butylphenyl)heptan-4-one is CCCCc1ccc(CCCC(=O)CCC)cc1.
What is the InChIKey of 1-(4-butylphenyl)heptan-4-one?
The InChIKey is YRYBDHLMNFQDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O/c1-3-5-8-15-11-13-16(14-12-15)9-6-10-17(18)7-4-2/h11-14H,3-10H2,1-2H3.
What are the key properties of 1-(4-butylphenyl)heptan-4-one?
1-(4-butylphenyl)heptan-4-one has a molecular weight of 246.39 g/mol, XLogP of 4.72, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butylphenyl)heptan-4-one is sourced from PubChem (CID 83921783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).