(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate

C36H50O4 — CID 172716273

IUPAC(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
SMILESCCCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCCCC)c2c(C)c(C)ccc12
InChIInChI=1S/C36H50O4/c1-5-7-9-11-13-15-17-23-32(37)39-35-29-21-19-20-22-30(29)36(34-28(4)27(3)25-26-31(34)35)40-33(38)24-18-16-14-12-10-8-6-2/h19-22,25-26H,5-18,23-24H2,1-4H3
InChIKeyFXCRCLVWTPYVFL-UHFFFAOYSA-N
MW546.79 g/mol
LogP10.70
Rot. Bonds18

About (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate

(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate (PubChem CID 172716273) has the molecular formula C36H50O4 and a molecular weight of 546.79 g/mol. Its IUPAC name is (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate.

Molecular Properties

Compound Name(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
PubChem CID172716273
Molecular FormulaC36H50O4
Molecular Weight546.79 g/mol
Exact Mass546.37
IUPAC Name(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
SMILESCCCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCCCC)c2c(C)c(C)ccc12
InChIInChI=1S/C36H50O4/c1-5-7-9-11-13-15-17-23-32(37)39-35-29-21-19-20-22-30(29)36(34-28(4)27(3)25-26-31(34)35)40-33(38)24-18-16-14-12-10-8-6-2/h19-22,25-26H,5-18,23-24H2,1-4H3
InChIKeyFXCRCLVWTPYVFL-UHFFFAOYSA-N
XLogP10.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.79
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
CID 135239615
(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate
CID 137441026
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
phenyl dopentacontanoate
CID 139682818
phenyl tridecanoate
CID 54389784

Frequently Asked Questions

What is the IUPAC name of (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate?
The IUPAC name of (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate (CID 172716273) is (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate.
What is the SMILES notation for (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate?
The canonical SMILES for (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate is CCCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCCCC)c2c(C)c(C)ccc12.
What is the InChIKey of (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate?
The InChIKey is FXCRCLVWTPYVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O4/c1-5-7-9-11-13-15-17-23-32(37)39-35-29-21-19-20-22-30(29)36(34-28(4)27(3)25-26-31(34)35)40-33(38)24-18-16-14-12-10-8-6-2/h19-22,25-26H,5-18,23-24H2,1-4H3.
What are the key properties of (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate?
(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate has a molecular weight of 546.79 g/mol, XLogP of 10.70, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate is sourced from PubChem (CID 172716273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).