(Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene

C17H36O — CID 142052909

IUPAC(Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene
SMILESC/C=C\C.C=C(/C=C\C)OC(C)(C)C.CC.CC
InChIInChI=1S/C9H16O.C4H8.2C2H6/c1-6-7-8(2)10-9(3,4)5;1-3-4-2;2*1-2/h6-7H,2H2,1,3-5H3;3-4H,1-2H3;2*1-2H3/b7-6-;4-3-;;
InChIKeyYXKGRLDHRDMYJR-LTHXGJMPSA-N
MW256.47 g/mol
LogP6.53
Rot. Bonds2

About (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene

(Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene (PubChem CID 142052909) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene.

Molecular Properties

Compound Name(Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene
PubChem CID142052909
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Name(Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene
SMILESC/C=C\C.C=C(/C=C\C)OC(C)(C)C.CC.CC
InChIInChI=1S/C9H16O.C4H8.2C2H6/c1-6-7-8(2)10-9(3,4)5;1-3-4-2;2*1-2/h6-7H,2H2,1,3-5H3;3-4H,1-2H3;2*1-2H3/b7-6-;4-3-;;
InChIKeyYXKGRLDHRDMYJR-LTHXGJMPSA-N
XLogP6.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene?
The IUPAC name of (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene (CID 142052909) is (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene.
What is the SMILES notation for (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene?
The canonical SMILES for (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene is C/C=C\C.C=C(/C=C\C)OC(C)(C)C.CC.CC.
What is the InChIKey of (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene?
The InChIKey is YXKGRLDHRDMYJR-LTHXGJMPSA-N. The full InChI is InChI=1S/C9H16O.C4H8.2C2H6/c1-6-7-8(2)10-9(3,4)5;1-3-4-2;2*1-2/h6-7H,2H2,1,3-5H3;3-4H,1-2H3;2*1-2H3/b7-6-;4-3-;;.
What are the key properties of (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene?
(Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene has a molecular weight of 256.47 g/mol, XLogP of 6.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-ene;ethane;(3Z)-2-[(2-methylpropan-2-yl)oxy]penta-1,3-diene is sourced from PubChem (CID 142052909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).