cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane

C16H30O — CID 10657598

IUPACcis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane
SMILESC=CCO[C@@H]1CCCCCCCCCC[C@@H]1C
InChIInChI=1S/C16H30O/c1-3-14-17-16-13-11-9-7-5-4-6-8-10-12-15(16)2/h3,15-16H,1,4-14H2,2H3/t15-,16+/m0/s1
InChIKeyUAVYZZRGBDDYJI-JKSUJKDBSA-N
MW238.41 g/mol
LogP5.11
Rot. Bonds3

About cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane

cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane (PubChem CID 10657598) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane.

Molecular Properties

Compound Namecis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane
PubChem CID10657598
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Namecis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane
SMILESC=CCO[C@@H]1CCCCCCCCCC[C@@H]1C
InChIInChI=1S/C16H30O/c1-3-14-17-16-13-11-9-7-5-4-6-8-10-12-15(16)2/h3,15-16H,1,4-14H2,2H3/t15-,16+/m0/s1
InChIKeyUAVYZZRGBDDYJI-JKSUJKDBSA-N
XLogP5.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.41
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane?
The IUPAC name of cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane (CID 10657598) is cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane.
What is the SMILES notation for cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane?
The canonical SMILES for cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane is C=CCO[C@@H]1CCCCCCCCCC[C@@H]1C.
What is the InChIKey of cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane?
The InChIKey is UAVYZZRGBDDYJI-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H30O/c1-3-14-17-16-13-11-9-7-5-4-6-8-10-12-15(16)2/h3,15-16H,1,4-14H2,2H3/t15-,16+/m0/s1.
What are the key properties of cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane?
cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane has a molecular weight of 238.41 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-1-methyl-2-prop-2-enoxycyclododecane is sourced from PubChem (CID 10657598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).