6-(anthracene-9-carbonyloxy)hexadecanoic acid

C31H40O4 — CID 100923517

IUPAC6-(anthracene-9-carbonyloxy)hexadecanoic acid
SMILESCCCCCCCCCCC(CCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H40O4/c1-2-3-4-5-6-7-8-9-18-26(19-12-15-22-29(32)33)35-31(34)30-27-20-13-10-16-24(27)23-25-17-11-14-21-28(25)30/h10-11,13-14,16-17,20-21,23,26H,2-9,12,15,18-19,22H2,1H3,(H,32,33)
InChIKeyFBQUBUAHPFLCMH-UHFFFAOYSA-N
MW476.66 g/mol
LogP8.69
Rot. Bonds16

About 6-(anthracene-9-carbonyloxy)hexadecanoic acid

6-(anthracene-9-carbonyloxy)hexadecanoic acid (PubChem CID 100923517) has the molecular formula C31H40O4 and a molecular weight of 476.66 g/mol. Its IUPAC name is 6-(anthracene-9-carbonyloxy)hexadecanoic acid.

Molecular Properties

Compound Name6-(anthracene-9-carbonyloxy)hexadecanoic acid
PubChem CID100923517
Molecular FormulaC31H40O4
Molecular Weight476.66 g/mol
Exact Mass476.29
IUPAC Name6-(anthracene-9-carbonyloxy)hexadecanoic acid
SMILESCCCCCCCCCCC(CCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12
InChIInChI=1S/C31H40O4/c1-2-3-4-5-6-7-8-9-18-26(19-12-15-22-29(32)33)35-31(34)30-27-20-13-10-16-24(27)23-25-17-11-14-21-28(25)30/h10-11,13-14,16-17,20-21,23,26H,2-9,12,15,18-19,22H2,1H3,(H,32,33)
InChIKeyFBQUBUAHPFLCMH-UHFFFAOYSA-N
XLogP8.69
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
CID 102301756
(13R)-13-anthracen-9-yloxyoctadecanoic acid
CID 97050175
2-(2-methylpentadecan-7-yloxycarbonyl)benzoic acid
CID 141208728
ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
1-anthracen-9-ylhexadecan-1-one
CID 134887627
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
decan-4-yl benzoate
CID 13141769
9-nonanoyloxynonadecanoic acid
CID 138257490
9-decanoyloxynonadecanoic acid
CID 138174396

Frequently Asked Questions

What is the IUPAC name of 6-(anthracene-9-carbonyloxy)hexadecanoic acid?
The IUPAC name of 6-(anthracene-9-carbonyloxy)hexadecanoic acid (CID 100923517) is 6-(anthracene-9-carbonyloxy)hexadecanoic acid.
What is the SMILES notation for 6-(anthracene-9-carbonyloxy)hexadecanoic acid?
The canonical SMILES for 6-(anthracene-9-carbonyloxy)hexadecanoic acid is CCCCCCCCCCC(CCCCC(=O)O)OC(=O)c1c2ccccc2cc2ccccc12.
What is the InChIKey of 6-(anthracene-9-carbonyloxy)hexadecanoic acid?
The InChIKey is FBQUBUAHPFLCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40O4/c1-2-3-4-5-6-7-8-9-18-26(19-12-15-22-29(32)33)35-31(34)30-27-20-13-10-16-24(27)23-25-17-11-14-21-28(25)30/h10-11,13-14,16-17,20-21,23,26H,2-9,12,15,18-19,22H2,1H3,(H,32,33).
What are the key properties of 6-(anthracene-9-carbonyloxy)hexadecanoic acid?
6-(anthracene-9-carbonyloxy)hexadecanoic acid has a molecular weight of 476.66 g/mol, XLogP of 8.69, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(anthracene-9-carbonyloxy)hexadecanoic acid is sourced from PubChem (CID 100923517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).