cyclododecyl 2-methylidenebutanoate

C17H30O2 — CID 57244431

IUPACcyclododecyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCCCCCCCCC1
InChIInChI=1S/C17H30O2/c1-3-15(2)17(18)19-16-13-11-9-7-5-4-6-8-10-12-14-16/h16H,2-14H2,1H3
InChIKeyQDZAUSXSJXRNJM-UHFFFAOYSA-N
MW266.42 g/mol
LogP5.17
Rot. Bonds3

About cyclododecyl 2-methylidenebutanoate

cyclododecyl 2-methylidenebutanoate (PubChem CID 57244431) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is cyclododecyl 2-methylidenebutanoate.

Molecular Properties

Compound Namecyclododecyl 2-methylidenebutanoate
PubChem CID57244431
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Namecyclododecyl 2-methylidenebutanoate
SMILESC=C(CC)C(=O)OC1CCCCCCCCCCC1
InChIInChI=1S/C17H30O2/c1-3-15(2)17(18)19-16-13-11-9-7-5-4-6-8-10-12-14-16/h16H,2-14H2,1H3
InChIKeyQDZAUSXSJXRNJM-UHFFFAOYSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl 2-(trimethylsilylmethyl)prop-2-enoate
CID 66947933
(3-ethylcyclohexyl) 2-methylidenebutanoate
CID 156770755
spiro[5.5]undecan-4-yl 2-methylidenebutanoate
CID 91579712
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(3,3-dimethylcyclohexyl) 2-methylidenebutanoate
CID 156770846
2-O-cycloheptyl 1-O-cyclooctyl oxalate
CID 57251206
cyclododecyl 2-methylprop-2-enoate;methane
CID 174824208
cyclohexyl 2-methylprop-2-enoate;methanol
CID 67315224
carbonic acid;cyclohexyl 2-methylprop-2-enoate
CID 89120265
ethyl 2-cyclohexyloxyprop-2-enoate
CID 66651872
butane-2,2-diol;cyclohexyl 2-methylprop-2-enoate
CID 174949119
cyclohexyl propanoate;dihydrochloride
CID 172803130

Frequently Asked Questions

What is the IUPAC name of cyclododecyl 2-methylidenebutanoate?
The IUPAC name of cyclododecyl 2-methylidenebutanoate (CID 57244431) is cyclododecyl 2-methylidenebutanoate.
What is the SMILES notation for cyclododecyl 2-methylidenebutanoate?
The canonical SMILES for cyclododecyl 2-methylidenebutanoate is C=C(CC)C(=O)OC1CCCCCCCCCCC1.
What is the InChIKey of cyclododecyl 2-methylidenebutanoate?
The InChIKey is QDZAUSXSJXRNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O2/c1-3-15(2)17(18)19-16-13-11-9-7-5-4-6-8-10-12-14-16/h16H,2-14H2,1H3.
What are the key properties of cyclododecyl 2-methylidenebutanoate?
cyclododecyl 2-methylidenebutanoate has a molecular weight of 266.42 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclododecyl 2-methylidenebutanoate is sourced from PubChem (CID 57244431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).