7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate

C31H56O8 — CID 21317623

IUPAC7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
SMILESCCCCCC(CCCC(CCCCCCC(=O)OCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C31H56O8/c1-10-12-15-19-25(37-24(3)32)20-18-23-31(27(34)38-29(4,5)6,28(35)39-30(7,8)9)22-17-14-13-16-21-26(33)36-11-2/h25H,10-23H2,1-9H3
InChIKeyLKYPRGCHDUGTRX-UHFFFAOYSA-N
MW556.78 g/mol
LogP7.24
Rot. Bonds19

About 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate

7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate (PubChem CID 21317623) has the molecular formula C31H56O8 and a molecular weight of 556.78 g/mol. Its IUPAC name is 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate.

Molecular Properties

Compound Name7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
PubChem CID21317623
Molecular FormulaC31H56O8
Molecular Weight556.78 g/mol
Exact Mass556.40
IUPAC Name7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
SMILESCCCCCC(CCCC(CCCCCCC(=O)OCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O
InChIInChI=1S/C31H56O8/c1-10-12-15-19-25(37-24(3)32)20-18-23-31(27(34)38-29(4,5)6,28(35)39-30(7,8)9)22-17-14-13-16-21-26(33)36-11-2/h25H,10-23H2,1-9H3
InChIKeyLKYPRGCHDUGTRX-UHFFFAOYSA-N
XLogP7.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.78
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
8-acetyl-14-acetyloxy-8-[(2-methylpropan-2-yl)oxycarbonyl]heptadecanoic acid
CID 88813454
3-(9-acetyloxyoctadecanoyloxy)propyl 8-acetyloxyoctadecanoate
CID 166581991
3-(10-acetyloxyhexadecanoyloxy)propyl 14-acetyloxyicosanoate
CID 166582210
9-(10-acetyloxyoctadecanoyloxy)nonyl 9-acetyloxyoctadecanoate
CID 166582077
ditert-butyl 2,2-di(tetradecyl)propanedioate
CID 164541291
2,2-bis(9-acetyloxyoctadecanoyloxymethyl)butyl 9-acetyloxyoctadecanoate
CID 166582209
diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate
CID 22801036
ethyl (6S)-6-acetyloxy-8-propoxyoctanoate
CID 141169874
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
ethyl 7-[4-acetyloxynonyl(cyano)amino]heptanoate
CID 71444712
8-O-tert-butyl 1-O-decan-4-yl octanedioate
CID 170657128

Frequently Asked Questions

What is the IUPAC name of 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate?
The IUPAC name of 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate (CID 21317623) is 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate.
What is the SMILES notation for 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate?
The canonical SMILES for 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate is CCCCCC(CCCC(CCCCCCC(=O)OCC)(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)OC(C)=O.
What is the InChIKey of 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate?
The InChIKey is LKYPRGCHDUGTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O8/c1-10-12-15-19-25(37-24(3)32)20-18-23-31(27(34)38-29(4,5)6,28(35)39-30(7,8)9)22-17-14-13-16-21-26(33)36-11-2/h25H,10-23H2,1-9H3.
What are the key properties of 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate?
7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate has a molecular weight of 556.78 g/mol, XLogP of 7.24, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate is sourced from PubChem (CID 21317623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).