(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane

C10H17Cl — CID 142945518

IUPAC(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
SMILESC=C(C)/C=C(/Cl)C(=C)C.CC
InChIInChI=1S/C8H11Cl.C2H6/c1-6(2)5-8(9)7(3)4;1-2/h5H,1,3H2,2,4H3;1-2H3/b8-5+;
InChIKeyVUHJNCAAIWOHAD-HAAWTFQLSA-N
MW172.70 g/mol
LogP4.29
Rot. Bonds2

About (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane

(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane (PubChem CID 142945518) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
PubChem CID142945518
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
SMILESC=C(C)/C=C(/Cl)C(=C)C.CC
InChIInChI=1S/C8H11Cl.C2H6/c1-6(2)5-8(9)7(3)4;1-2/h5H,1,3H2,2,4H3;1-2H3/b8-5+;
InChIKeyVUHJNCAAIWOHAD-HAAWTFQLSA-N
XLogP4.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.70
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E)-3-chloro-N,5-dimethylhexa-3,5-dien-2-imine
CID 156715493
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
2,4-dimethylpenta-1,3-diene;ethane
CID 144511028
(3Z)-2-chloro-3,5-dimethylhexa-1,3,5-triene
CID 142150750
(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
CID 145128135
(3Z)-5-chloro-2,3-dimethylhexa-1,3,5-triene;ethane
CID 143320084
1-chloro-1-(1-chloro-3-methylbuta-1,3-dienyl)sulfonyl-3-methylbuta-1,3-diene
CID 154431203
(1E)-1-amino-3-methylbuta-1,3-dien-1-ol;ethane
CID 142851465
[(3E)-2,5-dimethylhexa-1,3,5-trien-3-yl]thallium
CID 142529132
ethane;(3E)-5-methylhexa-1,3,5-triene-2,3-diol
CID 143169625
2,4-dimethylpenta-1,3-diene;rhodium
CID 175138892
2,3-dimethylbuta-1,3-diene;ethane
CID 156868132

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane?
The IUPAC name of (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane (CID 142945518) is (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane.
What is the SMILES notation for (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane?
The canonical SMILES for (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane is C=C(C)/C=C(/Cl)C(=C)C.CC.
What is the InChIKey of (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane?
The InChIKey is VUHJNCAAIWOHAD-HAAWTFQLSA-N. The full InChI is InChI=1S/C8H11Cl.C2H6/c1-6(2)5-8(9)7(3)4;1-2/h5H,1,3H2,2,4H3;1-2H3/b8-5+;.
What are the key properties of (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane?
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane has a molecular weight of 172.70 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane is sourced from PubChem (CID 142945518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).