ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate

C18H30O3 — CID 639543

IUPACethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCCCCCCCCC1=O
InChIInChI=1S/C18H30O3/c1-3-14-18(17(20)21-4-2)15-12-10-8-6-5-7-9-11-13-16(18)19/h3H,1,4-15H2,2H3/t18-/m1/s1
InChIKeyUZXFUPABIFBATP-GOSISDBHSA-N
MW294.44 g/mol
LogP4.60
Rot. Bonds4

About ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate

ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate (PubChem CID 639543) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate
PubChem CID639543
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Nameethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate
SMILESC=CC[C@@]1(C(=O)OCC)CCCCCCCCCCC1=O
InChIInChI=1S/C18H30O3/c1-3-14-18(17(20)21-4-2)15-12-10-8-6-5-7-9-11-13-16(18)19/h3H,1,4-15H2,2H3/t18-/m1/s1
InChIKeyUZXFUPABIFBATP-GOSISDBHSA-N
XLogP4.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S,4S)-3-non-8-enyl-4-propyl-oxetan-2-one
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cis-ethyl (1R,2R)-2-methyl-1-(2-methylprop-2-enyl)-5-oxocyclopentane-1-carboxylate
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CID 10013344

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate?
The IUPAC name of ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate (CID 639543) is ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate.
What is the SMILES notation for ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate?
The canonical SMILES for ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate is C=CC[C@@]1(C(=O)OCC)CCCCCCCCCCC1=O.
What is the InChIKey of ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate?
The InChIKey is UZXFUPABIFBATP-GOSISDBHSA-N. The full InChI is InChI=1S/C18H30O3/c1-3-14-18(17(20)21-4-2)15-12-10-8-6-5-7-9-11-13-16(18)19/h3H,1,4-15H2,2H3/t18-/m1/s1.
What are the key properties of ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate?
ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate has a molecular weight of 294.44 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-2-oxo-1-prop-2-enylcyclododecane-1-carboxylate is sourced from PubChem (CID 639543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).