10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene

C20H37Cl — CID 123926404

IUPAC10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene
SMILESCCCC1=CCC(CC)CCCCCC(C)(CCCl)CC1
InChIInChI=1S/C20H37Cl/c1-4-9-19-12-11-18(5-2)10-7-6-8-14-20(3,15-13-19)16-17-21/h12,18H,4-11,13-17H2,1-3H3
InChIKeySMKMMTUJVDIOPF-UHFFFAOYSA-N
MW312.97 g/mol
LogP7.51
Rot. Bonds5

About 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene

10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene (PubChem CID 123926404) has the molecular formula C20H37Cl and a molecular weight of 312.97 g/mol. Its IUPAC name is 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene.

Molecular Properties

Compound Name10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene
PubChem CID123926404
Molecular FormulaC20H37Cl
Molecular Weight312.97 g/mol
Exact Mass312.26
IUPAC Name10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene
SMILESCCCC1=CCC(CC)CCCCCC(C)(CCCl)CC1
InChIInChI=1S/C20H37Cl/c1-4-9-19-12-11-18(5-2)10-7-6-8-14-20(3,15-13-19)16-17-21/h12,18H,4-11,13-17H2,1-3H3
InChIKeySMKMMTUJVDIOPF-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.97
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene?
The IUPAC name of 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene (CID 123926404) is 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene.
What is the SMILES notation for 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene?
The canonical SMILES for 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene is CCCC1=CCC(CC)CCCCCC(C)(CCCl)CC1.
What is the InChIKey of 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene?
The InChIKey is SMKMMTUJVDIOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37Cl/c1-4-9-19-12-11-18(5-2)10-7-6-8-14-20(3,15-13-19)16-17-21/h12,18H,4-11,13-17H2,1-3H3.
What are the key properties of 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene?
10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene has a molecular weight of 312.97 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2-chloroethyl)-4-ethyl-10-methyl-1-propylcyclododecene is sourced from PubChem (CID 123926404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).