2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate

C30H58N2O8 — CID 102070429

IUPAC2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCCN1CCOCCOCCN(CCOC(=O)CCC(C)(C)C)CCOCCOCC1
InChIInChI=1S/C30H58N2O8/c1-29(2,3)9-7-27(33)39-21-15-31-11-17-35-23-25-37-19-13-32(14-20-38-26-24-36-18-12-31)16-22-40-28(34)8-10-30(4,5)6/h7-26H2,1-6H3
InChIKeyVIVVVSDKCCSFJJ-UHFFFAOYSA-N
MW574.80 g/mol
LogP3.41
Rot. Bonds10

About 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate

2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate (PubChem CID 102070429) has the molecular formula C30H58N2O8 and a molecular weight of 574.80 g/mol. Its IUPAC name is 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
PubChem CID102070429
Molecular FormulaC30H58N2O8
Molecular Weight574.80 g/mol
Exact Mass574.42
IUPAC Name2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate
SMILESCC(C)(C)CCC(=O)OCCN1CCOCCOCCN(CCOC(=O)CCC(C)(C)C)CCOCCOCC1
InChIInChI=1S/C30H58N2O8/c1-29(2,3)9-7-27(33)39-21-15-31-11-17-35-23-25-37-19-13-32(14-20-38-26-24-36-18-12-31)16-22-40-28(34)8-10-30(4,5)6/h7-26H2,1-6H3
InChIKeyVIVVVSDKCCSFJJ-UHFFFAOYSA-N
XLogP3.41
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.80
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate with MolForge

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Related Compounds

2-morpholin-4-ylethyl 2-bromoacetate
CID 118035535
2-morpholin-4-ylethyl octanoate
CID 23118480
methane;2-morpholin-4-ylethyl 2,2-dimethylpropanoate
CID 159132677
2-(dimethylamino)ethyl 3-morpholin-4-ylpropanoate
CID 21449218
2-morpholin-4-ylethyl (Z)-hept-5-enoate
CID 143867024
2-morpholin-4-ylethyl 3,3,3-trifluoropropanoate
CID 166930136
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
CID 102466071
2-morpholin-4-ylethyl 2-bromo-2-methyl-3-oxobutanoate
CID 162508735
2-morpholin-4-ylethyl but-3-enoate
CID 163582404
hydroxymethyl 3-morpholin-4-ylpropanoate
CID 166468401
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
ethane;2-morpholin-4-ylethyl 2-methylpropanoate
CID 156731056

Frequently Asked Questions

What is the IUPAC name of 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate?
The IUPAC name of 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate (CID 102070429) is 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate.
What is the SMILES notation for 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate?
The canonical SMILES for 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate is CC(C)(C)CCC(=O)OCCN1CCOCCOCCN(CCOC(=O)CCC(C)(C)C)CCOCCOCC1.
What is the InChIKey of 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate?
The InChIKey is VIVVVSDKCCSFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58N2O8/c1-29(2,3)9-7-27(33)39-21-15-31-11-17-35-23-25-37-19-13-32(14-20-38-26-24-36-18-12-31)16-22-40-28(34)8-10-30(4,5)6/h7-26H2,1-6H3.
What are the key properties of 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate?
2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate has a molecular weight of 574.80 g/mol, XLogP of 3.41, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[2-(4,4-dimethylpentanoyloxy)ethyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethyl 4,4-dimethylpentanoate is sourced from PubChem (CID 102070429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).