(1E)-12-but-3-en-2-yl-1-methoxycyclododecene

C17H30O — CID 90046152

IUPAC(1E)-12-but-3-en-2-yl-1-methoxycyclododecene
SMILESC=CC(C)C1CCCCCCCCC/C=C\1OC
InChIInChI=1S/C17H30O/c1-4-15(2)16-13-11-9-7-5-6-8-10-12-14-17(16)18-3/h4,14-16H,1,5-13H2,2-3H3/b17-14+
InChIKeyBIBYIWLAEQBDHN-SAPNQHFASA-N
MW250.43 g/mol
LogP5.48
Rot. Bonds3

About (1E)-12-but-3-en-2-yl-1-methoxycyclododecene

(1E)-12-but-3-en-2-yl-1-methoxycyclododecene (PubChem CID 90046152) has the molecular formula C17H30O and a molecular weight of 250.43 g/mol. Its IUPAC name is (1E)-12-but-3-en-2-yl-1-methoxycyclododecene.

Molecular Properties

Compound Name(1E)-12-but-3-en-2-yl-1-methoxycyclododecene
PubChem CID90046152
Molecular FormulaC17H30O
Molecular Weight250.43 g/mol
Exact Mass250.23
IUPAC Name(1E)-12-but-3-en-2-yl-1-methoxycyclododecene
SMILESC=CC(C)C1CCCCCCCCC/C=C\1OC
InChIInChI=1S/C17H30O/c1-4-15(2)16-13-11-9-7-5-6-8-10-12-14-17(16)18-3/h4,14-16H,1,5-13H2,2-3H3/b17-14+
InChIKeyBIBYIWLAEQBDHN-SAPNQHFASA-N
XLogP5.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.43
LogP ≤ 55.48
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 (1E)-12-but-3-en-2-yl-1-methoxycyclododecene?
The IUPAC name of (1E)-12-but-3-en-2-yl-1-methoxycyclododecene (CID 90046152) is (1E)-12-but-3-en-2-yl-1-methoxycyclododecene.
What is the SMILES notation for (1E)-12-but-3-en-2-yl-1-methoxycyclododecene?
The canonical SMILES for (1E)-12-but-3-en-2-yl-1-methoxycyclododecene is C=CC(C)C1CCCCCCCCC/C=C\1OC.
What is the InChIKey of (1E)-12-but-3-en-2-yl-1-methoxycyclododecene?
The InChIKey is BIBYIWLAEQBDHN-SAPNQHFASA-N. The full InChI is InChI=1S/C17H30O/c1-4-15(2)16-13-11-9-7-5-6-8-10-12-14-17(16)18-3/h4,14-16H,1,5-13H2,2-3H3/b17-14+.
What are the key properties of (1E)-12-but-3-en-2-yl-1-methoxycyclododecene?
(1E)-12-but-3-en-2-yl-1-methoxycyclododecene has a molecular weight of 250.43 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-12-but-3-en-2-yl-1-methoxycyclododecene is sourced from PubChem (CID 90046152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).