ethyl 2-(cyclododecen-1-yl)propanoate

C17H30O2 — CID 57035955

IUPACethyl 2-(cyclododecen-1-yl)propanoate
SMILESCCOC(=O)C(C)C1=CCCCCCCCCCC1
InChIInChI=1S/C17H30O2/c1-3-19-17(18)15(2)16-13-11-9-7-5-4-6-8-10-12-14-16/h13,15H,3-12,14H2,1-2H3
InChIKeyZGBJFACCFAJNOC-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.03
Rot. Bonds3

About ethyl 2-(cyclododecen-1-yl)propanoate

ethyl 2-(cyclododecen-1-yl)propanoate (PubChem CID 57035955) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is ethyl 2-(cyclododecen-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-(cyclododecen-1-yl)propanoate
PubChem CID57035955
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Nameethyl 2-(cyclododecen-1-yl)propanoate
SMILESCCOC(=O)C(C)C1=CCCCCCCCCCC1
InChIInChI=1S/C17H30O2/c1-3-19-17(18)15(2)16-13-11-9-7-5-4-6-8-10-12-14-16/h13,15H,3-12,14H2,1-2H3
InChIKeyZGBJFACCFAJNOC-UHFFFAOYSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.42
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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diethyl 2-[(1R)-1-(cyclohexen-1-yl)ethyl]propanedioate
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CID 15070290
3-(cycloocten-1-yl)butanoic acid
CID 154246117
ethyl 2-(cyclohepten-1-yl)-2-oxoacetate
CID 14387210
ethyl 2-(cycloocten-1-yl)acetate
CID 67663931
1-(cyclohepten-1-yl)-2,2-diethoxyethanamine
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3-(cyclododecen-1-yl)-4-oxo-4-propan-2-yloxybutanoic acid
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclododecen-1-yl)propanoate?
The IUPAC name of ethyl 2-(cyclododecen-1-yl)propanoate (CID 57035955) is ethyl 2-(cyclododecen-1-yl)propanoate.
What is the SMILES notation for ethyl 2-(cyclododecen-1-yl)propanoate?
The canonical SMILES for ethyl 2-(cyclododecen-1-yl)propanoate is CCOC(=O)C(C)C1=CCCCCCCCCCC1.
What is the InChIKey of ethyl 2-(cyclododecen-1-yl)propanoate?
The InChIKey is ZGBJFACCFAJNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-19-17(18)15(2)16-13-11-9-7-5-4-6-8-10-12-14-16/h13,15H,3-12,14H2,1-2H3.
What are the key properties of ethyl 2-(cyclododecen-1-yl)propanoate?
ethyl 2-(cyclododecen-1-yl)propanoate has a molecular weight of 266.42 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclododecen-1-yl)propanoate is sourced from PubChem (CID 57035955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).