1-anthracen-9-ylhexadecan-1-one

C30H40O — CID 134887627

IUPAC1-anthracen-9-ylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-29(31)30-27-21-17-15-19-25(27)24-26-20-16-18-22-28(26)30/h15-22,24H,2-14,23H2,1H3
InChIKeySBYVIKOQENABTC-UHFFFAOYSA-N
MW416.65 g/mol
LogP9.66
Rot. Bonds15

About 1-anthracen-9-ylhexadecan-1-one

1-anthracen-9-ylhexadecan-1-one (PubChem CID 134887627) has the molecular formula C30H40O and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-anthracen-9-ylhexadecan-1-one.

Molecular Properties

Compound Name1-anthracen-9-ylhexadecan-1-one
PubChem CID134887627
Molecular FormulaC30H40O
Molecular Weight416.65 g/mol
Exact Mass416.31
IUPAC Name1-anthracen-9-ylhexadecan-1-one
SMILESCCCCCCCCCCCCCCCC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C30H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-29(31)30-27-21-17-15-19-25(27)24-26-20-16-18-22-28(26)30/h15-22,24H,2-14,23H2,1H3
InChIKeySBYVIKOQENABTC-UHFFFAOYSA-N
XLogP9.66
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 59.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 146005094
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1-naphthalen-1-yldodecan-1-one
CID 3424169
6-(anthracene-9-carbonyloxy)hexadecanoic acid
CID 100923517
(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
CID 102301756
1-(2-methyl-1H-indol-3-yl)nonan-1-one
CID 65449117
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
1-(1-amino-3-phenylnaphthalen-2-yl)pentan-1-one
CID 132506765
1-phenylheptadecan-1-one
CID 577626
3-hexadecyl-2-hydroxynaphthalene-1-carboxylic acid
CID 21475806
1-(2,6-dichlorophenyl)heptan-1-one
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1-(2,6-difluorophenyl)octan-1-one
CID 79522078

Frequently Asked Questions

What is the IUPAC name of 1-anthracen-9-ylhexadecan-1-one?
The IUPAC name of 1-anthracen-9-ylhexadecan-1-one (CID 134887627) is 1-anthracen-9-ylhexadecan-1-one.
What is the SMILES notation for 1-anthracen-9-ylhexadecan-1-one?
The canonical SMILES for 1-anthracen-9-ylhexadecan-1-one is CCCCCCCCCCCCCCCC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 1-anthracen-9-ylhexadecan-1-one?
The InChIKey is SBYVIKOQENABTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23-29(31)30-27-21-17-15-19-25(27)24-26-20-16-18-22-28(26)30/h15-22,24H,2-14,23H2,1H3.
What are the key properties of 1-anthracen-9-ylhexadecan-1-one?
1-anthracen-9-ylhexadecan-1-one has a molecular weight of 416.65 g/mol, XLogP of 9.66, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-anthracen-9-ylhexadecan-1-one is sourced from PubChem (CID 134887627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).