(3E,5Z)-4-pentoxyhepta-1,3,5-triene

C12H20O — CID 90433925

IUPAC(3E,5Z)-4-pentoxyhepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCCCC
InChIInChI=1S/C12H20O/c1-4-7-8-11-13-12(9-5-2)10-6-3/h5-6,9-10H,2,4,7-8,11H2,1,3H3/b10-6-,12-9+
InChIKeyAANOZUUILRIVTR-ZQNGMKBSSA-N
MW180.29 g/mol
LogP3.84
Rot. Bonds7

About (3E,5Z)-4-pentoxyhepta-1,3,5-triene

(3E,5Z)-4-pentoxyhepta-1,3,5-triene (PubChem CID 90433925) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is (3E,5Z)-4-pentoxyhepta-1,3,5-triene.

Molecular Properties

Compound Name(3E,5Z)-4-pentoxyhepta-1,3,5-triene
PubChem CID90433925
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name(3E,5Z)-4-pentoxyhepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCCCC
InChIInChI=1S/C12H20O/c1-4-7-8-11-13-12(9-5-2)10-6-3/h5-6,9-10H,2,4,7-8,11H2,1,3H3/b10-6-,12-9+
InChIKeyAANOZUUILRIVTR-ZQNGMKBSSA-N
XLogP3.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Pentane, 1-(2-butenyloxy)-, (E)-
CID 5364567
4-Pentyloxyphenylmagnesium bromide, 0.50 M in THF
CID 11818007
2-Butoxyphenyllithium
CID 85941448
(3E,5E)-3-fluoro-5-heptan-4-yloxyhepta-1,3,5-triene
CID 129294608
(2E,4E,6E)-1-ethoxy-7-fluoro-4-methoxyocta-2,4,6-triene
CID 144185970
ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
CID 144915864
e-2,4-Pentadienyl 3-pentyl ether
CID 129827887
Sorbyl butyl ether
CID 102520027
(3E,5Z)-4-(4-fluorobutoxy)hepta-1,3,5-triene
CID 143101330
(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
CID 144915865
1-But-2-enoxypentane
CID 543617
4-n-Hexyloxyphenylmagnesium bromide, 0.50 M in THF
CID 11380506

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-4-pentoxyhepta-1,3,5-triene?
The IUPAC name of (3E,5Z)-4-pentoxyhepta-1,3,5-triene (CID 90433925) is (3E,5Z)-4-pentoxyhepta-1,3,5-triene.
What is the SMILES notation for (3E,5Z)-4-pentoxyhepta-1,3,5-triene?
The canonical SMILES for (3E,5Z)-4-pentoxyhepta-1,3,5-triene is C=C/C=C(\C=C/C)OCCCCC.
What is the InChIKey of (3E,5Z)-4-pentoxyhepta-1,3,5-triene?
The InChIKey is AANOZUUILRIVTR-ZQNGMKBSSA-N. The full InChI is InChI=1S/C12H20O/c1-4-7-8-11-13-12(9-5-2)10-6-3/h5-6,9-10H,2,4,7-8,11H2,1,3H3/b10-6-,12-9+.
What are the key properties of (3E,5Z)-4-pentoxyhepta-1,3,5-triene?
(3E,5Z)-4-pentoxyhepta-1,3,5-triene has a molecular weight of 180.29 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-4-pentoxyhepta-1,3,5-triene is sourced from PubChem (CID 90433925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).