(1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane

C13H25Cl — CID 143343718

IUPAC(1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane
SMILESC/C=C(\C=C/C=C/Cl)CC.CC.CC
InChIInChI=1S/C9H13Cl.2C2H6/c1-3-9(4-2)7-5-6-8-10;2*1-2/h3,5-8H,4H2,1-2H3;2*1-2H3/b7-5-,8-6+,9-3-;;
InChIKeyFJYMGNVLPWADDE-WBKNXIFCSA-N
MW216.80 g/mol
LogP5.70
Rot. Bonds3

About (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane

(1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane (PubChem CID 143343718) has the molecular formula C13H25Cl and a molecular weight of 216.80 g/mol. Its IUPAC name is (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name(1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane
PubChem CID143343718
Molecular FormulaC13H25Cl
Molecular Weight216.80 g/mol
Exact Mass216.16
IUPAC Name(1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane
SMILESC/C=C(\C=C/C=C/Cl)CC.CC.CC
InChIInChI=1S/C9H13Cl.2C2H6/c1-3-9(4-2)7-5-6-8-10;2*1-2/h3,5-8H,4H2,1-2H3;2*1-2H3/b7-5-,8-6+,9-3-;;
InChIKeyFJYMGNVLPWADDE-WBKNXIFCSA-N
XLogP5.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500216.80
LogP ≤ 55.70
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-5-ethylhepta-1,3,5-triene;ethane?
The IUPAC name of (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane (CID 143343718) is (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane.
What is the SMILES notation for (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane?
The canonical SMILES for (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane is C/C=C(\C=C/C=C/Cl)CC.CC.CC.
What is the InChIKey of (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane?
The InChIKey is FJYMGNVLPWADDE-WBKNXIFCSA-N. The full InChI is InChI=1S/C9H13Cl.2C2H6/c1-3-9(4-2)7-5-6-8-10;2*1-2/h3,5-8H,4H2,1-2H3;2*1-2H3/b7-5-,8-6+,9-3-;;.
What are the key properties of (1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane?
(1E,3Z,5Z)-1-chloro-5-ethylhepta-1,3,5-triene;ethane has a molecular weight of 216.80 g/mol, XLogP of 5.70, 3 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-5-ethylhepta-1,3,5-triene;ethane is sourced from PubChem (CID 143343718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).