ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene

C12H22O — CID 143474027

IUPACethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)OC(C)C.CC
InChIInChI=1S/C10H16O.C2H6/c1-5-7-8-10(6-2)11-9(3)4;1-2/h5-9H,2H2,1,3-4H3;1-2H3/b7-5-,10-8+;
InChIKeyFQNOETJFNHWLDR-PJVFXYKKSA-N
MW182.31 g/mol
LogP4.08
Rot. Bonds4

About ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene

ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene (PubChem CID 143474027) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene
PubChem CID143474027
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Nameethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene
SMILESC=C/C(=C\C=C/C)OC(C)C.CC
InChIInChI=1S/C10H16O.C2H6/c1-5-7-8-10(6-2)11-9(3)4;1-2/h5-9H,2H2,1,3-4H3;1-2H3/b7-5-,10-8+;
InChIKeyFQNOETJFNHWLDR-PJVFXYKKSA-N
XLogP4.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-propan-2-yloxypenta-1,3-diene
CID 123296318
ethane;(3Z,5Z)-3-propan-2-ylhepta-1,3,5-triene
CID 142182203
ethane;(3Z,5E)-3-methyl-5-propan-2-yloxyhepta-1,3,5-triene
CID 162765220
2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxyethanamine
CID 167017782
ethane;(3E,5Z)-3-ethenylhepta-3,5-dien-2-ol
CID 143979742
(2E)-6-[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-N-methylocta-2,7-dien-3-amine
CID 143328584
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
(3E,5Z)-3-butoxyhepta-1,3,5-triene
CID 142022135
[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxycyclobutane
CID 178055171
ethane;(2Z,4E,6Z)-4-(3-methylpentan-2-yloxy)octa-2,4,6-triene
CID 143462640
ethane;[(3E,5Z)-hepta-1,3,5-trien-3-yl]oxy-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxy-methylborane
CID 142048530
(2Z,4E,6Z)-4-(3-methylpentan-2-yloxy)octa-2,4,6-triene
CID 143462641

Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene (CID 143474027) is ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene?
The canonical SMILES for ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene is C=C/C(=C\C=C/C)OC(C)C.CC.
What is the InChIKey of ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene?
The InChIKey is FQNOETJFNHWLDR-PJVFXYKKSA-N. The full InChI is InChI=1S/C10H16O.C2H6/c1-5-7-8-10(6-2)11-9(3)4;1-2/h5-9H,2H2,1,3-4H3;1-2H3/b7-5-,10-8+;.
What are the key properties of ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene?
ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene has a molecular weight of 182.31 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-3-propan-2-yloxyhepta-1,3,5-triene is sourced from PubChem (CID 143474027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).