diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate

C26H42O7 — CID 22801036

IUPACdiethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate
SMILESCCCCC[C@@H](C#CCC(CCCCCCC(=O)OCC)(C(C)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C26H42O7/c1-6-9-12-16-23(33-22(5)28)17-15-20-26(21(4)27,25(30)32-8-3)19-14-11-10-13-18-24(29)31-7-2/h23H,6-14,16,18-20H2,1-5H3/t23-,26?/m0/s1
InChIKeyHHFHJHKADMVIMS-ZZHFZYNASA-N
MW466.62 g/mol
LogP4.93
Rot. Bonds17

About diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate

diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate (PubChem CID 22801036) has the molecular formula C26H42O7 and a molecular weight of 466.62 g/mol. Its IUPAC name is diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate.

Molecular Properties

Compound Namediethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate
PubChem CID22801036
Molecular FormulaC26H42O7
Molecular Weight466.62 g/mol
Exact Mass466.29
IUPAC Namediethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate
SMILESCCCCC[C@@H](C#CCC(CCCCCCC(=O)OCC)(C(C)=O)C(=O)OCC)OC(C)=O
InChIInChI=1S/C26H42O7/c1-6-9-12-16-23(33-22(5)28)17-15-20-26(21(4)27,25(30)32-8-3)19-14-11-10-13-18-24(29)31-7-2/h23H,6-14,16,18-20H2,1-5H3/t23-,26?/m0/s1
InChIKeyHHFHJHKADMVIMS-ZZHFZYNASA-N
XLogP4.93
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.62
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(8S)-4-acetyl-8-acetyloxy-4-ethoxycarbonyltridec-6-ynyl]benzoate
CID 22807009
7-O,7-O-ditert-butyl 1-O-ethyl 11-acetyloxyhexadecane-1,7,7-tricarboxylate
CID 21317623
dimethyl 2-[(4S)-4-acetyloxynon-2-ynyl]-2-methylsulfonylnonanedioate
CID 22796979
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
ethyl (5R)-5-acetyloxyundecanoate
CID 11173329
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
ethyl 6-pentylpentadecanoate
CID 86165388
sodium;ethyl octadecanoate;hydride
CID 174731148
ethyl undecanoate
CID 12327
pentakis(ethyl octanoate);hexane
CID 173194775
ethyl tetradecanoate
CID 89052756
CID 87572227
CID 87572227

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate?
The IUPAC name of diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate (CID 22801036) is diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate.
What is the SMILES notation for diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate?
The canonical SMILES for diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate is CCCCC[C@@H](C#CCC(CCCCCCC(=O)OCC)(C(C)=O)C(=O)OCC)OC(C)=O.
What is the InChIKey of diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate?
The InChIKey is HHFHJHKADMVIMS-ZZHFZYNASA-N. The full InChI is InChI=1S/C26H42O7/c1-6-9-12-16-23(33-22(5)28)17-15-20-26(21(4)27,25(30)32-8-3)19-14-11-10-13-18-24(29)31-7-2/h23H,6-14,16,18-20H2,1-5H3/t23-,26?/m0/s1.
What are the key properties of diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate?
diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate has a molecular weight of 466.62 g/mol, XLogP of 4.93, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetyl-2-[(4S)-4-acetyloxynon-2-ynyl]nonanedioate is sourced from PubChem (CID 22801036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).