(1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene

C8H11Cl — CID 89229464

IUPAC(1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene
SMILESC/C=C\C=C(C)/C=C/Cl
InChIInChI=1S/C8H11Cl/c1-3-4-5-8(2)6-7-9/h3-7H,1-2H3/b4-3-,7-6+,8-5-
InChIKeyQCHQFXMKDIAWAG-KLQABPPYSA-N
MW142.63 g/mol
LogP3.26
Rot. Bonds2

About (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene

(1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene (PubChem CID 89229464) has the molecular formula C8H11Cl and a molecular weight of 142.63 g/mol. Its IUPAC name is (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene.

Molecular Properties

Compound Name(1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene
PubChem CID89229464
Molecular FormulaC8H11Cl
Molecular Weight142.63 g/mol
Exact Mass142.05
IUPAC Name(1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene
SMILESC/C=C\C=C(C)/C=C/Cl
InChIInChI=1S/C8H11Cl/c1-3-4-5-8(2)6-7-9/h3-7H,1-2H3/b4-3-,7-6+,8-5-
InChIKeyQCHQFXMKDIAWAG-KLQABPPYSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.63
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene?
The IUPAC name of (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene (CID 89229464) is (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene.
What is the SMILES notation for (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene?
The canonical SMILES for (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene is C/C=C\C=C(C)/C=C/Cl.
What is the InChIKey of (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene?
The InChIKey is QCHQFXMKDIAWAG-KLQABPPYSA-N. The full InChI is InChI=1S/C8H11Cl/c1-3-4-5-8(2)6-7-9/h3-7H,1-2H3/b4-3-,7-6+,8-5-.
What are the key properties of (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene?
(1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene has a molecular weight of 142.63 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,5Z)-1-chloro-3-methylhepta-1,3,5-triene is sourced from PubChem (CID 89229464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).