1-(2-octadecylphenyl)butan-1-one

C28H48O — CID 174561443

IUPAC1-(2-octadecylphenyl)butan-1-one
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(=O)CCC
InChIInChI=1S/C28H48O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-24-20-21-25-27(26)28(29)22-4-2/h20-21,24-25H,3-19,22-23H2,1-2H3
InChIKeyBWVXIYWOALKVEL-UHFFFAOYSA-N
MW400.69 g/mol
LogP9.47
Rot. Bonds20

About 1-(2-octadecylphenyl)butan-1-one

1-(2-octadecylphenyl)butan-1-one (PubChem CID 174561443) has the molecular formula C28H48O and a molecular weight of 400.69 g/mol. Its IUPAC name is 1-(2-octadecylphenyl)butan-1-one.

Molecular Properties

Compound Name1-(2-octadecylphenyl)butan-1-one
PubChem CID174561443
Molecular FormulaC28H48O
Molecular Weight400.69 g/mol
Exact Mass400.37
IUPAC Name1-(2-octadecylphenyl)butan-1-one
SMILESCCCCCCCCCCCCCCCCCCc1ccccc1C(=O)CCC
InChIInChI=1S/C28H48O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-24-20-21-25-27(26)28(29)22-4-2/h20-21,24-25H,3-19,22-23H2,1-2H3
InChIKeyBWVXIYWOALKVEL-UHFFFAOYSA-N
XLogP9.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.69
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hexylphenyl)but-3-en-1-one
CID 174990996
2-octylbenzamide
CID 11148995
azane;2-octylbenzoic acid
CID 70171834
2-dodecylbenzenecarbothioic S-acid
CID 19748613
CID 159889030
CID 159889030
1-[2-(2-aminoethyl)phenyl]butan-1-one
CID 116577371
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
magnesium bis(2-hexylbenzoate)
CID 70520345
zinc bis(2-heptylbenzoate)
CID 101299904
2-docosylbenzenecarboperoxoic acid
CID 90868590
phenyl-(2-tridecylphenyl)methanone
CID 159151783
carbonic acid;1,2-dioctylbenzene
CID 174715227

Frequently Asked Questions

What is the IUPAC name of 1-(2-octadecylphenyl)butan-1-one?
The IUPAC name of 1-(2-octadecylphenyl)butan-1-one (CID 174561443) is 1-(2-octadecylphenyl)butan-1-one.
What is the SMILES notation for 1-(2-octadecylphenyl)butan-1-one?
The canonical SMILES for 1-(2-octadecylphenyl)butan-1-one is CCCCCCCCCCCCCCCCCCc1ccccc1C(=O)CCC.
What is the InChIKey of 1-(2-octadecylphenyl)butan-1-one?
The InChIKey is BWVXIYWOALKVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-24-20-21-25-27(26)28(29)22-4-2/h20-21,24-25H,3-19,22-23H2,1-2H3.
What are the key properties of 1-(2-octadecylphenyl)butan-1-one?
1-(2-octadecylphenyl)butan-1-one has a molecular weight of 400.69 g/mol, XLogP of 9.47, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-octadecylphenyl)butan-1-one is sourced from PubChem (CID 174561443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).