(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate

C34H46O6 — CID 101463698

IUPAC(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
SMILESCCCCCCCCOc1cccc2c(OC(C)=O)c3c(OCCCCCCCC)cccc3c(OC(C)=O)c12
InChIInChI=1S/C34H46O6/c1-5-7-9-11-13-15-23-37-29-21-17-19-27-31(29)33(39-25(3)35)28-20-18-22-30(32(28)34(27)40-26(4)36)38-24-16-14-12-10-8-6-2/h17-22H,5-16,23-24H2,1-4H3
InChIKeyORLKODAUCJNIKB-UHFFFAOYSA-N
MW550.74 g/mol
LogP9.32
Rot. Bonds18

About (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate

(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate (PubChem CID 101463698) has the molecular formula C34H46O6 and a molecular weight of 550.74 g/mol. Its IUPAC name is (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate.

Molecular Properties

Compound Name(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
PubChem CID101463698
Molecular FormulaC34H46O6
Molecular Weight550.74 g/mol
Exact Mass550.33
IUPAC Name(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate
SMILESCCCCCCCCOc1cccc2c(OC(C)=O)c3c(OCCCCCCCC)cccc3c(OC(C)=O)c12
InChIInChI=1S/C34H46O6/c1-5-7-9-11-13-15-23-37-29-21-17-19-27-31(29)33(39-25(3)35)28-20-18-22-30(32(28)34(27)40-26(4)36)38-24-16-14-12-10-8-6-2/h17-22H,5-16,23-24H2,1-4H3
InChIKeyORLKODAUCJNIKB-UHFFFAOYSA-N
XLogP9.32
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(10-acetyloxy-1,5-didecoxyanthracen-9-yl) acetate
CID 101463699
1,5,9,10-tetra(tridecoxy)anthracene
CID 139930203
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
1,8,9,10-tetra(pentadecoxy)anthracene
CID 139930238
1,8,9,10-tetra(tetradecoxy)anthracene
CID 139930109
(7-hexoxynaphthalen-1-yl) acetate
CID 150519564
(3-nonoxy-2-propanoyloxyphenyl) propanoate
CID 90024592
(2-acetyloxy-3-dodecylphenyl) acetate
CID 140675695
1,2,3-tridodecoxybenzene
CID 11308140
1,2,3-trihexadecoxybenzene
CID 15518170
(2-hexoxy-6-hydroxyphenyl) propanoate
CID 91538458
(2-heptanoyloxy-3-octoxyphenyl) heptanoate
CID 90024985

Frequently Asked Questions

What is the IUPAC name of (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate?
The IUPAC name of (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate (CID 101463698) is (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate.
What is the SMILES notation for (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate?
The canonical SMILES for (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate is CCCCCCCCOc1cccc2c(OC(C)=O)c3c(OCCCCCCCC)cccc3c(OC(C)=O)c12.
What is the InChIKey of (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate?
The InChIKey is ORLKODAUCJNIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46O6/c1-5-7-9-11-13-15-23-37-29-21-17-19-27-31(29)33(39-25(3)35)28-20-18-22-30(32(28)34(27)40-26(4)36)38-24-16-14-12-10-8-6-2/h17-22H,5-16,23-24H2,1-4H3.
What are the key properties of (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate?
(10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate has a molecular weight of 550.74 g/mol, XLogP of 9.32, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10-acetyloxy-1,5-dioctoxyanthracen-9-yl) acetate is sourced from PubChem (CID 101463698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).