butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene

C17H28 — CID 144672380

IUPACbutane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene
SMILESC=C(CC)C1=C/C(=C/C)C(C)C=C1.CCCC
InChIInChI=1S/C13H18.C4H10/c1-5-10(3)13-8-7-11(4)12(6-2)9-13;1-3-4-2/h6-9,11H,3,5H2,1-2,4H3;3-4H2,1-2H3/b12-6-;
InChIKeyJAODJJUNAZRPGB-DAMYXMBDSA-N
MW232.41 g/mol
LogP5.84
Rot. Bonds3

About butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene

butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene (PubChem CID 144672380) has the molecular formula C17H28 and a molecular weight of 232.41 g/mol. Its IUPAC name is butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Namebutane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene
PubChem CID144672380
Molecular FormulaC17H28
Molecular Weight232.41 g/mol
Exact Mass232.22
IUPAC Namebutane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene
SMILESC=C(CC)C1=C/C(=C/C)C(C)C=C1.CCCC
InChIInChI=1S/C13H18.C4H10/c1-5-10(3)13-8-7-11(4)12(6-2)9-13;1-3-4-2/h6-9,11H,3,5H2,1-2,4H3;3-4H2,1-2H3/b12-6-;
InChIKeyJAODJJUNAZRPGB-DAMYXMBDSA-N
XLogP5.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500232.41
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene?
The IUPAC name of butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene (CID 144672380) is butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene.
What is the SMILES notation for butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene?
The canonical SMILES for butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene is C=C(CC)C1=C/C(=C/C)C(C)C=C1.CCCC.
What is the InChIKey of butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene?
The InChIKey is JAODJJUNAZRPGB-DAMYXMBDSA-N. The full InChI is InChI=1S/C13H18.C4H10/c1-5-10(3)13-8-7-11(4)12(6-2)9-13;1-3-4-2/h6-9,11H,3,5H2,1-2,4H3;3-4H2,1-2H3/b12-6-;.
What are the key properties of butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene?
butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene has a molecular weight of 232.41 g/mol, XLogP of 5.84, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for butane;(6E)-2-but-1-en-2-yl-6-ethylidene-5-methylcyclohexa-1,3-diene is sourced from PubChem (CID 144672380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).