(3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate

C38H52O6 — CID 137441057

IUPAC(3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc2cc3c(cc2cc1OC(=O)CCCCCCCCCCC)=CC(=O)C(=O)C=3
InChIInChI=1S/C38H52O6/c1-3-5-7-9-11-13-15-17-19-21-37(41)43-35-27-31-23-29-25-33(39)34(40)26-30(29)24-32(31)28-36(35)44-38(42)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3
InChIKeyNZDGJHHMVJRCFR-UHFFFAOYSA-N
MW604.83 g/mol
LogP8.21
Rot. Bonds22

About (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate

(3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate (PubChem CID 137441057) has the molecular formula C38H52O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate.

Molecular Properties

Compound Name(3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate
PubChem CID137441057
Molecular FormulaC38H52O6
Molecular Weight604.83 g/mol
Exact Mass604.38
IUPAC Name(3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cc2cc3c(cc2cc1OC(=O)CCCCCCCCCCC)=CC(=O)C(=O)C=3
InChIInChI=1S/C38H52O6/c1-3-5-7-9-11-13-15-17-19-21-37(41)43-35-27-31-23-29-25-33(39)34(40)26-30(29)24-32(31)28-36(35)44-38(42)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3
InChIKeyNZDGJHHMVJRCFR-UHFFFAOYSA-N
XLogP8.21
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.83
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate?
The IUPAC name of (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate (CID 137441057) is (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate.
What is the SMILES notation for (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate?
The canonical SMILES for (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate is CCCCCCCCCCCC(=O)Oc1cc2cc3c(cc2cc1OC(=O)CCCCCCCCCCC)=CC(=O)C(=O)C=3.
What is the InChIKey of (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate?
The InChIKey is NZDGJHHMVJRCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52O6/c1-3-5-7-9-11-13-15-17-19-21-37(41)43-35-27-31-23-29-25-33(39)34(40)26-30(29)24-32(31)28-36(35)44-38(42)22-20-18-16-14-12-10-8-6-4-2/h23-28H,3-22H2,1-2H3.
What are the key properties of (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate?
(3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate has a molecular weight of 604.83 g/mol, XLogP of 8.21, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dodecanoyloxy-6,7-dioxoanthracen-2-yl) dodecanoate is sourced from PubChem (CID 137441057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).