(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate

C34H46O4 — CID 135239615

IUPAC(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCCC)c2cc(C)c(C)cc12
InChIInChI=1S/C34H46O4/c1-5-7-9-11-13-15-21-31(35)37-33-27-19-17-18-20-28(27)34(30-24-26(4)25(3)23-29(30)33)38-32(36)22-16-14-12-10-8-6-2/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyWBEBZYCLWZUALJ-UHFFFAOYSA-N
MW518.74 g/mol
LogP9.92
Rot. Bonds16

About (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate

(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate (PubChem CID 135239615) has the molecular formula C34H46O4 and a molecular weight of 518.74 g/mol. Its IUPAC name is (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate.

Molecular Properties

Compound Name(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
PubChem CID135239615
Molecular FormulaC34H46O4
Molecular Weight518.74 g/mol
Exact Mass518.34
IUPAC Name(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate
SMILESCCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCCC)c2cc(C)c(C)cc12
InChIInChI=1S/C34H46O4/c1-5-7-9-11-13-15-21-31(35)37-33-27-19-17-18-20-28(27)34(30-24-26(4)25(3)23-29(30)33)38-32(36)22-16-14-12-10-8-6-2/h17-20,23-24H,5-16,21-22H2,1-4H3
InChIKeyWBEBZYCLWZUALJ-UHFFFAOYSA-N
XLogP9.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 59.92
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

(3-methyl-10-octanoyloxyanthracen-9-yl) octanoate
CID 135239614
(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
CID 172716273
(10-nonanoyloxy-1,2,3,4-tetrahydroanthracen-9-yl) nonanoate
CID 153323294
(2,3-dimethyl-10-propanoyloxyanthracen-9-yl) propanoate
CID 135239606
(3-methoxy-4-nonanoyloxynaphthalen-1-yl) nonanoate
CID 153323087
[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(4-hexanoyloxy-3,5-dimethylphenyl)-diphenylsulfanium
CID 158522075
(10-butanoyloxy-3-methylanthracen-9-yl) butanoate
CID 135239818
(2-heptanoyloxy-3-methylphenyl) heptanoate
CID 90024069
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
(3,4-dimethylphenyl) octanoate
CID 91711444

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate?
The IUPAC name of (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate (CID 135239615) is (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate.
What is the SMILES notation for (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate?
The canonical SMILES for (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate is CCCCCCCCC(=O)Oc1c2ccccc2c(OC(=O)CCCCCCCC)c2cc(C)c(C)cc12.
What is the InChIKey of (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate?
The InChIKey is WBEBZYCLWZUALJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O4/c1-5-7-9-11-13-15-21-31(35)37-33-27-19-17-18-20-28(27)34(30-24-26(4)25(3)23-29(30)33)38-32(36)22-16-14-12-10-8-6-2/h17-20,23-24H,5-16,21-22H2,1-4H3.
What are the key properties of (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate?
(2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate has a molecular weight of 518.74 g/mol, XLogP of 9.92, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethyl-10-nonanoyloxyanthracen-9-yl) nonanoate is sourced from PubChem (CID 135239615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).