11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione

C42H78O6 — CID 18738133

IUPAC11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
SMILESCC1CCCCCCCCC(=O)OCCCC(C)CCCCCCCCC(=O)OCCCC(C)CCCCCCCCC(=O)OCCC1
InChIInChI=1S/C42H78O6/c1-37-25-16-10-4-7-13-19-32-41(44)47-35-23-29-39(3)27-18-12-6-9-15-21-33-42(45)48-36-24-30-38(2)26-17-11-5-8-14-20-31-40(43)46-34-22-28-37/h37-39H,4-36H2,1-3H3
InChIKeyXAQMTFQPZOZVRW-UHFFFAOYSA-N
MW679.08 g/mol
LogP12.24
Rot. Bonds

About 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione

11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione (PubChem CID 18738133) has the molecular formula C42H78O6 and a molecular weight of 679.08 g/mol. Its IUPAC name is 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione.

Molecular Properties

Compound Name11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
PubChem CID18738133
Molecular FormulaC42H78O6
Molecular Weight679.08 g/mol
Exact Mass678.58
IUPAC Name11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione
SMILESCC1CCCCCCCCC(=O)OCCCC(C)CCCCCCCCC(=O)OCCCC(C)CCCCCCCCC(=O)OCCC1
InChIInChI=1S/C42H78O6/c1-37-25-16-10-4-7-13-19-32-41(44)47-35-23-29-39(3)27-18-12-6-9-15-21-33-42(45)48-36-24-30-38(2)26-17-11-5-8-14-20-31-40(43)46-34-22-28-37/h37-39H,4-36H2,1-3H3
InChIKeyXAQMTFQPZOZVRW-UHFFFAOYSA-N
XLogP12.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.08
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

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(10Z)-13-methyl-1-oxacycloheptadec-10-en-2-one
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1,6-dioxacyclotridecane-7,13-dione
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1,8-dioxacyclopentadecane-2,7-dione
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6-methyloxan-2-one;oxepan-2-one
CID 167589650
(12E)-16-methyl-1-oxacyclooctadec-12-en-2-one
CID 166881836
3-methyl-6-oxabicyclo[13.1.0]hexadecan-7-one
CID 23149554
1,6-dioxacyclopentadecane-7,15-dione;1,6-dioxecane-2,5-dione
CID 175398471
1,4,15,18-tetraoxacyclooctacosane-5,14,19,28-tetrone
CID 12581605
(5R)-5-methyloxepan-2-one
CID 11434959

Frequently Asked Questions

What is the IUPAC name of 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione?
The IUPAC name of 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione (CID 18738133) is 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione.
What is the SMILES notation for 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione?
The canonical SMILES for 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione is CC1CCCCCCCCC(=O)OCCCC(C)CCCCCCCCC(=O)OCCCC(C)CCCCCCCCC(=O)OCCC1.
What is the InChIKey of 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione?
The InChIKey is XAQMTFQPZOZVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78O6/c1-37-25-16-10-4-7-13-19-32-41(44)47-35-23-29-39(3)27-18-12-6-9-15-21-33-42(45)48-36-24-30-38(2)26-17-11-5-8-14-20-31-40(43)46-34-22-28-37/h37-39H,4-36H2,1-3H3.
What are the key properties of 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione?
11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione has a molecular weight of 679.08 g/mol, XLogP of 12.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,25,39-trimethyl-1,15,29-trioxacyclodotetracontane-2,16,30-trione is sourced from PubChem (CID 18738133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).