(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate

C48H54O6 — CID 137441026

IUPAC(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCCC)c2ccc3ccc4c(=O)c(=O)c5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C48H54O6/c1-3-5-7-9-11-13-15-17-19-21-37(49)53-47-35-29-25-31-23-27-33-41-39(31)43(35)44-36(30-26-32-24-28-34(42(41)40(32)44)46(52)45(33)51)48(47)54-38(50)22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3
InChIKeyNCYQNOCUILEFBO-UHFFFAOYSA-N
MW726.95 g/mol
LogP12.73
Rot. Bonds22

About (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate

(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate (PubChem CID 137441026) has the molecular formula C48H54O6 and a molecular weight of 726.95 g/mol. Its IUPAC name is (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate.

Molecular Properties

Compound Name(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate
PubChem CID137441026
Molecular FormulaC48H54O6
Molecular Weight726.95 g/mol
Exact Mass726.39
IUPAC Name(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCCC)c2ccc3ccc4c(=O)c(=O)c5ccc6ccc1c1c6c5c4c3c21
InChIInChI=1S/C48H54O6/c1-3-5-7-9-11-13-15-17-19-21-37(49)53-47-35-29-25-31-23-27-33-41-39(31)43(35)44-36(30-26-32-24-28-34(42(41)40(32)44)46(52)45(33)51)48(47)54-38(50)22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3
InChIKeyNCYQNOCUILEFBO-UHFFFAOYSA-N
XLogP12.73
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.95
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[5,9,10-tri(undecanoyloxy)pyren-4-yl] undecanoate
CID 137441027
(2,6-dihydroxyphenyl) octadecanoate
CID 67788955
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965
(10-decanoyloxy-3,4-dimethylanthracen-9-yl) decanoate
CID 172716273
pyren-1-yl pentanoate
CID 174878717
(2,5-dimethyl-4-nonanoyloxyfuran-3-yl) nonanoate
CID 139797741
[3,6,7,10,11-penta(undecanoyloxy)triphenylen-2-yl] undecanoate
CID 131883737
[3,6,7,10,11-penta(dodecanoyloxy)triphenylen-2-yl] dodecanoate
CID 101120967
(2-nonanoyloxyphenyl) undecanoate
CID 90023956
[3,6,7,10,11-penta(nonanoyloxy)triphenylen-2-yl] nonanoate
CID 131883736
[4,10,11,17,18,23,24-hepta(octanoyloxy)-5-hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2,4,6,8,10,12,15,17,19,21,23,25-tridecaenyl] octanoate
CID 102166673
(2,4,6-trihydroxyphenyl) hexadecanoate
CID 70607644

Frequently Asked Questions

What is the IUPAC name of (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate?
The IUPAC name of (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate (CID 137441026) is (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate.
What is the SMILES notation for (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate?
The canonical SMILES for (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate is CCCCCCCCCCCC(=O)Oc1c(OC(=O)CCCCCCCCCCC)c2ccc3ccc4c(=O)c(=O)c5ccc6ccc1c1c6c5c4c3c21.
What is the InChIKey of (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate?
The InChIKey is NCYQNOCUILEFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54O6/c1-3-5-7-9-11-13-15-17-19-21-37(49)53-47-35-29-25-31-23-27-33-41-39(31)43(35)44-36(30-26-32-24-28-34(42(41)40(32)44)46(52)45(33)51)48(47)54-38(50)22-20-18-16-14-12-10-8-6-4-2/h23-30H,3-22H2,1-2H3.
What are the key properties of (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate?
(2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate has a molecular weight of 726.95 g/mol, XLogP of 12.73, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecanoyloxy-7,8-dioxocoronen-1-yl) dodecanoate is sourced from PubChem (CID 137441026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).