ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene

C15H28O — CID 142166088

IUPACethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene
SMILESCC.CC/C=C\CC(=C\CC)/C(C)=C\OC
InChIInChI=1S/C13H22O.C2H6/c1-5-7-8-10-13(9-6-2)12(3)11-14-4;1-2/h7-9,11H,5-6,10H2,1-4H3;1-2H3/b8-7-,12-11-,13-9+;
InChIKeyHDHMAHKJYXQWBF-QEFYJSHOSA-N
MW224.39 g/mol
LogP5.26
Rot. Bonds6

About ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene

ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene (PubChem CID 142166088) has the molecular formula C15H28O and a molecular weight of 224.39 g/mol. Its IUPAC name is ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene.

Molecular Properties

Compound Nameethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene
PubChem CID142166088
Molecular FormulaC15H28O
Molecular Weight224.39 g/mol
Exact Mass224.21
IUPAC Nameethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene
SMILESCC.CC/C=C\CC(=C\CC)/C(C)=C\OC
InChIInChI=1S/C13H22O.C2H6/c1-5-7-8-10-13(9-6-2)12(3)11-14-4;1-2/h7-9,11H,5-6,10H2,1-4H3;1-2H3/b8-7-,12-11-,13-9+;
InChIKeyHDHMAHKJYXQWBF-QEFYJSHOSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500224.39
LogP ≤ 55.26
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 ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene?
The IUPAC name of ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene (CID 142166088) is ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene.
What is the SMILES notation for ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene?
The canonical SMILES for ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene is CC.CC/C=C\CC(=C\CC)/C(C)=C\OC.
What is the InChIKey of ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene?
The InChIKey is HDHMAHKJYXQWBF-QEFYJSHOSA-N. The full InChI is InChI=1S/C13H22O.C2H6/c1-5-7-8-10-13(9-6-2)12(3)11-14-4;1-2/h7-9,11H,5-6,10H2,1-4H3;1-2H3/b8-7-,12-11-,13-9+;.
What are the key properties of ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene?
ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene has a molecular weight of 224.39 g/mol, XLogP of 5.26, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,6Z)-4-[(Z)-1-methoxyprop-1-en-2-yl]nona-3,6-diene is sourced from PubChem (CID 142166088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).