ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate

C16H26O3 — CID 11346161

IUPACethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
SMILESCCCCCCC/C=C1/CC1(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-14-12-16(14,13(3)17)15(18)19-5-2/h11H,4-10,12H2,1-3H3/b14-11-
InChIKeyAQOOBBQWOYRENT-KAMYIIQDSA-N
MW266.38 g/mol
LogP3.82
Rot. Bonds9

About ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate

ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate (PubChem CID 11346161) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
PubChem CID11346161
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
SMILESCCCCCCC/C=C1/CC1(C(C)=O)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-14-12-16(14,13(3)17)15(18)19-5-2/h11H,4-10,12H2,1-3H3/b14-11-
InChIKeyAQOOBBQWOYRENT-KAMYIIQDSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Hexenoic acid, 2-acetyl-2,5-dimethyl-, ethyl ester
CID 539291
4,8-Decadienoic acid, 2-acetyl-2,5,9-trimethyl-, ethyl ester, (E)-
CID 5363125
Ethyl 2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
CID 73040566
ethyl (2E)-1-acetyl-2-octylidenecyclopropane-1-carboxylate
CID 11680557
Ethyl 1-acetyl-2-cyclohexylidenecyclopropane-1-carboxylate
CID 85991540
ethyl (E)-2-acetyldodec-4-enoate
CID 11807703
Ethyl 2-acetyl-2-butyl-4,9-dimethyl-4,9-decadi-enoate
CID 129823689
ethyl (E)-2-acetyl-2-methyldodec-4-enoate
CID 134900562
ethyl 2-[(2E)-2-[2-(3-methylbut-2-enyl)cyclohexylidene]ethyl]-3-oxobutanoate
CID 135073061
ethyl (2E)-2-octylidene-1-(2,2,2-trifluoroacetyl)cyclopropane-1-carboxylate
CID 11645443
4-Hexenoic acid, 2-acetyl-5-methyl-2-(3-methyl-2-butenyl)-, ethyl ester
CID 539822
4-Hexenoic acid, 2-acetyl-2,4-dimethyl-, ethyl ester, (E)-
CID 5363088

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate?
The IUPAC name of ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate (CID 11346161) is ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate?
The canonical SMILES for ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate is CCCCCCC/C=C1/CC1(C(C)=O)C(=O)OCC.
What is the InChIKey of ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate?
The InChIKey is AQOOBBQWOYRENT-KAMYIIQDSA-N. The full InChI is InChI=1S/C16H26O3/c1-4-6-7-8-9-10-11-14-12-16(14,13(3)17)15(18)19-5-2/h11H,4-10,12H2,1-3H3/b14-11-.
What are the key properties of ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate?
ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate has a molecular weight of 266.38 g/mol, XLogP of 3.82, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-1-acetyl-2-octylidenecyclopropane-1-carboxylate is sourced from PubChem (CID 11346161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).