[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate

C33H46O6 — CID 153323271

IUPAC[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)Oc1c2c(c(OC(=O)OCC(CC)CCCC)c3ccccc13)CC(C)=CC2
InChIInChI=1S/C33H46O6/c1-6-10-14-24(8-3)21-36-32(34)38-30-26-16-12-13-17-27(26)31(29-20-23(5)18-19-28(29)30)39-33(35)37-22-25(9-4)15-11-7-2/h12-13,16-18,24-25H,6-11,14-15,19-22H2,1-5H3
InChIKeyYQZTXZGGWDCREK-UHFFFAOYSA-N
MW538.73 g/mol
LogP9.35
Rot. Bonds14

About [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate

[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate (PubChem CID 153323271) has the molecular formula C33H46O6 and a molecular weight of 538.73 g/mol. Its IUPAC name is [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate.

Molecular Properties

Compound Name[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate
PubChem CID153323271
Molecular FormulaC33H46O6
Molecular Weight538.73 g/mol
Exact Mass538.33
IUPAC Name[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate
SMILESCCCCC(CC)COC(=O)Oc1c2c(c(OC(=O)OCC(CC)CCCC)c3ccccc13)CC(C)=CC2
InChIInChI=1S/C33H46O6/c1-6-10-14-24(8-3)21-36-32(34)38-30-26-16-12-13-17-27(26)31(29-20-23(5)18-19-28(29)30)39-33(35)37-22-25(9-4)15-11-7-2/h12-13,16-18,24-25H,6-11,14-15,19-22H2,1-5H3
InChIKeyYQZTXZGGWDCREK-UHFFFAOYSA-N
XLogP9.35
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

[10-(2-ethylhexoxycarbonyloxy)-2,6-dimethylanthracen-9-yl] 2-ethylhexyl carbonate
CID 135239787
[2,7-diethyl-10-(2-ethylhexoxycarbonyloxy)anthracen-9-yl] 2-ethylhexyl carbonate
CID 135239718
ethyl 2-ethylhexyl carbonate
CID 54194012
2-ethylhexyl N-naphthalen-1-ylcarbamate
CID 15066270
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
benzoic acid;2-ethylhexyl benzoate
CID 90214866
[10-(2-ethylhexanoyloxy)-1,2,3,4-tetrahydroanthracen-9-yl] 2-ethylhexanoate
CID 153323160
[2-methoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886888
bis(2-ethylhexyl) benzene-1,2-dicarboxylate;tetramethylsilane
CID 67644728
4-O,5-O-diethyl 1-O,2-O-bis(2-ethylhexyl) benzene-1,2,4,5-tetracarboxylate
CID 50905906
bis(2-ethyldecyl) benzene-1,2-dicarboxylate
CID 18462811
1-O-(2-ethyldecyl) 2-O-(2-ethylundecyl) benzene-1,2-dicarboxylate
CID 44589518

Frequently Asked Questions

What is the IUPAC name of [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate?
The IUPAC name of [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate (CID 153323271) is [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate.
What is the SMILES notation for [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate?
The canonical SMILES for [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate is CCCCC(CC)COC(=O)Oc1c2c(c(OC(=O)OCC(CC)CCCC)c3ccccc13)CC(C)=CC2.
What is the InChIKey of [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate?
The InChIKey is YQZTXZGGWDCREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46O6/c1-6-10-14-24(8-3)21-36-32(34)38-30-26-16-12-13-17-27(26)31(29-20-23(5)18-19-28(29)30)39-33(35)37-22-25(9-4)15-11-7-2/h12-13,16-18,24-25H,6-11,14-15,19-22H2,1-5H3.
What are the key properties of [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate?
[10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate has a molecular weight of 538.73 g/mol, XLogP of 9.35, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-(2-ethylhexoxycarbonyloxy)-2-methyl-1,4-dihydroanthracen-9-yl] 2-ethylhexyl carbonate is sourced from PubChem (CID 153323271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).