(2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene

C15H25ClO — CID 143502793

IUPAC(2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene
SMILESC/C=C\C(=C/C(Cl)=C\C)OC(CCC)CCC
InChIInChI=1S/C15H25ClO/c1-5-9-14(10-6-2)17-15(11-7-3)12-13(16)8-4/h7-8,11-12,14H,5-6,9-10H2,1-4H3/b11-7-,13-8+,15-12+
InChIKeyOOUBQCJQCQQARZ-AEYFRVGWSA-N
MW256.82 g/mol
LogP5.57
Rot. Bonds8

About (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene

(2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene (PubChem CID 143502793) has the molecular formula C15H25ClO and a molecular weight of 256.82 g/mol. Its IUPAC name is (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene.

Molecular Properties

Compound Name(2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene
PubChem CID143502793
Molecular FormulaC15H25ClO
Molecular Weight256.82 g/mol
Exact Mass256.16
IUPAC Name(2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene
SMILESC/C=C\C(=C/C(Cl)=C\C)OC(CCC)CCC
InChIInChI=1S/C15H25ClO/c1-5-9-14(10-6-2)17-15(11-7-3)12-13(16)8-4/h7-8,11-12,14H,5-6,9-10H2,1-4H3/b11-7-,13-8+,15-12+
InChIKeyOOUBQCJQCQQARZ-AEYFRVGWSA-N
XLogP5.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.82
LogP ≤ 55.57
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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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene?
The IUPAC name of (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene (CID 143502793) is (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene.
What is the SMILES notation for (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene?
The canonical SMILES for (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene is C/C=C\C(=C/C(Cl)=C\C)OC(CCC)CCC.
What is the InChIKey of (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene?
The InChIKey is OOUBQCJQCQQARZ-AEYFRVGWSA-N. The full InChI is InChI=1S/C15H25ClO/c1-5-9-14(10-6-2)17-15(11-7-3)12-13(16)8-4/h7-8,11-12,14H,5-6,9-10H2,1-4H3/b11-7-,13-8+,15-12+.
What are the key properties of (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene?
(2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene has a molecular weight of 256.82 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-3-chloro-5-heptan-4-yloxyocta-2,4,6-triene is sourced from PubChem (CID 143502793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).