3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane

C19H36 — CID 123427095

IUPAC3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane
SMILESC=C(CC)C1(C)CCC(C)(C)CCCCC(C)(C)C1
InChIInChI=1S/C19H36/c1-8-16(2)19(7)14-13-17(3,4)11-9-10-12-18(5,6)15-19/h2,8-15H2,1,3-7H3
InChIKeyOMIVQBVZOPGCBL-UHFFFAOYSA-N
MW264.50 g/mol
LogP6.76
Rot. Bonds2

About 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane

3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane (PubChem CID 123427095) has the molecular formula C19H36 and a molecular weight of 264.50 g/mol. Its IUPAC name is 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane.

Molecular Properties

Compound Name3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane
PubChem CID123427095
Molecular FormulaC19H36
Molecular Weight264.50 g/mol
Exact Mass264.28
IUPAC Name3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane
SMILESC=C(CC)C1(C)CCC(C)(C)CCCCC(C)(C)C1
InChIInChI=1S/C19H36/c1-8-16(2)19(7)14-13-17(3,4)11-9-10-12-18(5,6)15-19/h2,8-15H2,1,3-7H3
InChIKeyOMIVQBVZOPGCBL-UHFFFAOYSA-N
XLogP6.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500264.50
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane?
The IUPAC name of 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane (CID 123427095) is 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane.
What is the SMILES notation for 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane?
The canonical SMILES for 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane is C=C(CC)C1(C)CCC(C)(C)CCCCC(C)(C)C1.
What is the InChIKey of 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane?
The InChIKey is OMIVQBVZOPGCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H36/c1-8-16(2)19(7)14-13-17(3,4)11-9-10-12-18(5,6)15-19/h2,8-15H2,1,3-7H3.
What are the key properties of 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane?
3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane has a molecular weight of 264.50 g/mol, XLogP of 6.76, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-1,1,3,6,6-pentamethylcyclodecane is sourced from PubChem (CID 123427095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).