(13R)-13-anthracen-9-yloxyoctadecanoic acid

C32H44O3 — CID 97050175

IUPAC(13R)-13-anthracen-9-yloxyoctadecanoic acid
SMILESCCCCC[C@H](CCCCCCCCCCCC(=O)O)Oc1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H44O3/c1-2-3-11-20-28(21-12-9-7-5-4-6-8-10-13-24-31(33)34)35-32-29-22-16-14-18-26(29)25-27-19-15-17-23-30(27)32/h14-19,22-23,25,28H,2-13,20-21,24H2,1H3,(H,33,34)/t28-/m1/s1
InChIKeyAUZKOJQVNNKNHW-MUUNZHRXSA-N
MW476.70 g/mol
LogP9.70
Rot. Bonds18

About (13R)-13-anthracen-9-yloxyoctadecanoic acid

(13R)-13-anthracen-9-yloxyoctadecanoic acid (PubChem CID 97050175) has the molecular formula C32H44O3 and a molecular weight of 476.70 g/mol. Its IUPAC name is (13R)-13-anthracen-9-yloxyoctadecanoic acid.

Molecular Properties

Compound Name(13R)-13-anthracen-9-yloxyoctadecanoic acid
PubChem CID97050175
Molecular FormulaC32H44O3
Molecular Weight476.70 g/mol
Exact Mass476.33
IUPAC Name(13R)-13-anthracen-9-yloxyoctadecanoic acid
SMILESCCCCC[C@H](CCCCCCCCCCCC(=O)O)Oc1c2ccccc2cc2ccccc12
InChIInChI=1S/C32H44O3/c1-2-3-11-20-28(21-12-9-7-5-4-6-8-10-13-24-31(33)34)35-32-29-22-16-14-18-26(29)25-27-19-15-17-23-30(27)32/h14-19,22-23,25,28H,2-13,20-21,24H2,1H3,(H,33,34)/t28-/m1/s1
InChIKeyAUZKOJQVNNKNHW-MUUNZHRXSA-N
XLogP9.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.70
LogP ≤ 59.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

6-(anthracene-9-carbonyloxy)hexadecanoic acid
CID 100923517
(6R)-6-(anthracene-9-carbonyloxy)octadecanoic acid
CID 102301756
(12R)-12-[(2R)-2-methoxy-2-naphthalen-1-ylpropanoyl]oxyoctadecanoic acid
CID 101471350
13-methoxyhenicosanoic acid
CID 15389271
11-phenyloctadecanoic acid
CID 101320092
1-anthracen-9-ylhexadecan-1-one
CID 134887627
6-phenyloctadecanoic acid
CID 56981512
13-hydroperoxyoctadecanoic acid
CID 86209099
6,9,12-trimethoxyoctadecanoic acid
CID 22371562
10-[tert-butyl(diphenyl)silyl]oxynonadecanoic acid
CID 123768020
10-hydroxy-6-phenylmethoxyoctadecanoic acid
CID 101300161
benzene;decanoic acid
CID 159351150

Frequently Asked Questions

What is the IUPAC name of (13R)-13-anthracen-9-yloxyoctadecanoic acid?
The IUPAC name of (13R)-13-anthracen-9-yloxyoctadecanoic acid (CID 97050175) is (13R)-13-anthracen-9-yloxyoctadecanoic acid.
What is the SMILES notation for (13R)-13-anthracen-9-yloxyoctadecanoic acid?
The canonical SMILES for (13R)-13-anthracen-9-yloxyoctadecanoic acid is CCCCC[C@H](CCCCCCCCCCCC(=O)O)Oc1c2ccccc2cc2ccccc12.
What is the InChIKey of (13R)-13-anthracen-9-yloxyoctadecanoic acid?
The InChIKey is AUZKOJQVNNKNHW-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H44O3/c1-2-3-11-20-28(21-12-9-7-5-4-6-8-10-13-24-31(33)34)35-32-29-22-16-14-18-26(29)25-27-19-15-17-23-30(27)32/h14-19,22-23,25,28H,2-13,20-21,24H2,1H3,(H,33,34)/t28-/m1/s1.
What are the key properties of (13R)-13-anthracen-9-yloxyoctadecanoic acid?
(13R)-13-anthracen-9-yloxyoctadecanoic acid has a molecular weight of 476.70 g/mol, XLogP of 9.70, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13R)-13-anthracen-9-yloxyoctadecanoic acid is sourced from PubChem (CID 97050175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).