(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate

C32H42O6 — CID 135239670

IUPAC(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate
SMILESCCCCCCOC(=O)Oc1c2cccc(CC)c2c(OC(=O)OCCCCCC)c2cccc(CC)c12
InChIInChI=1S/C32H42O6/c1-5-9-11-13-21-35-31(33)37-29-25-19-15-18-24(8-4)28(25)30(26-20-16-17-23(7-3)27(26)29)38-32(34)36-22-14-12-10-6-2/h15-20H,5-14,21-22H2,1-4H3
InChIKeyLHLAEYRGCAQNQI-UHFFFAOYSA-N
MW522.68 g/mol
LogP9.31
Rot. Bonds14

About (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate

(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate (PubChem CID 135239670) has the molecular formula C32H42O6 and a molecular weight of 522.68 g/mol. Its IUPAC name is (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate.

Molecular Properties

Compound Name(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate
PubChem CID135239670
Molecular FormulaC32H42O6
Molecular Weight522.68 g/mol
Exact Mass522.30
IUPAC Name(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate
SMILESCCCCCCOC(=O)Oc1c2cccc(CC)c2c(OC(=O)OCCCCCC)c2cccc(CC)c12
InChIInChI=1S/C32H42O6/c1-5-9-11-13-21-35-31(33)37-29-25-19-15-18-24(8-4)28(25)30(26-20-16-17-23(7-3)27(26)29)38-32(34)36-22-14-12-10-6-2/h15-20H,5-14,21-22H2,1-4H3
InChIKeyLHLAEYRGCAQNQI-UHFFFAOYSA-N
XLogP9.31
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.68
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,6-diphenylphenyl) hexyl carbonate
CID 121296956
naphthalen-1-yl pentyl carbonate
CID 175011067
[2-[(2-octoxycarbonyloxyphenyl)methyl]phenyl] octyl carbonate
CID 150788215
(1,5-dimethyl-10-propoxycarbonyloxyanthracen-9-yl) propyl carbonate
CID 135239804
hexyl (2-propylphenyl) carbonate
CID 67179757
octyl (2-pentylphenyl) carbonate
CID 67181173
(2-butylphenyl) hexyl carbonate
CID 67178148
(2,3-diheptylphenyl) octyl carbonate
CID 67182532
(10-butoxycarbonyloxy-1,5-dimethylanthracen-9-yl) butyl carbonate;[1,5-dimethyl-10-(2-methylpropoxycarbonyloxy)anthracen-9-yl] 2-methylpropyl carbonate
CID 135239801
chrysen-1-yl hexyl carbonate
CID 175200150
(2,3-dipentylphenyl) pentyl carbonate
CID 67178125
butyl (2-decylphenyl) carbonate
CID 67182932

Frequently Asked Questions

What is the IUPAC name of (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate?
The IUPAC name of (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate (CID 135239670) is (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate.
What is the SMILES notation for (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate?
The canonical SMILES for (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate is CCCCCCOC(=O)Oc1c2cccc(CC)c2c(OC(=O)OCCCCCC)c2cccc(CC)c12.
What is the InChIKey of (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate?
The InChIKey is LHLAEYRGCAQNQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42O6/c1-5-9-11-13-21-35-31(33)37-29-25-19-15-18-24(8-4)28(25)30(26-20-16-17-23(7-3)27(26)29)38-32(34)36-22-14-12-10-6-2/h15-20H,5-14,21-22H2,1-4H3.
What are the key properties of (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate?
(1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate has a molecular weight of 522.68 g/mol, XLogP of 9.31, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-diethyl-10-hexoxycarbonyloxyanthracen-9-yl) hexyl carbonate is sourced from PubChem (CID 135239670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).