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

C9H15Cl — CID 143207837

IUPAC(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
SMILESC=C/C=C(/Cl)C(=C)C.CC
InChIInChI=1S/C7H9Cl.C2H6/c1-4-5-7(8)6(2)3;1-2/h4-5H,1-2H2,3H3;1-2H3/b7-5+;
InChIKeyIYYXFBVQUNUKMK-GZOLSCHFSA-N
MW158.67 g/mol
LogP3.90
Rot. Bonds2

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

(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane (PubChem CID 143207837) has the molecular formula C9H15Cl and a molecular weight of 158.67 g/mol. Its IUPAC name is (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
PubChem CID143207837
Molecular FormulaC9H15Cl
Molecular Weight158.67 g/mol
Exact Mass158.09
IUPAC Name(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
SMILESC=C/C=C(/Cl)C(=C)C.CC
InChIInChI=1S/C7H9Cl.C2H6/c1-4-5-7(8)6(2)3;1-2/h4-5H,1-2H2,3H3;1-2H3/b7-5+;
InChIKeyIYYXFBVQUNUKMK-GZOLSCHFSA-N
XLogP3.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.67
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
CID 145128135
(3E,6Z)-4,6,7-trichloro-5-methylideneocta-1,3,6-triene
CID 138714273
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
3-chloro-2-fluorohexa-1,3,5-triene
CID 123589039
ethane;(3E)-2-methylhexa-1,3,5-trien-3-ol
CID 144511153
(2E)-3-chloro-N,4-dimethylpenta-2,4-dien-1-imine
CID 144929616
[(3E)-3-chlorohexa-1,3,5-trien-2-yl]-methyldiazene
CID 142981168
(3E,5Z)-3,7-dichloro-2-methylhepta-1,3,5-triene
CID 143227932
ethane;(3Z,5E)-4-methyl-5-prop-1-en-2-ylocta-1,3,5,7-tetraene
CID 144917186
ethane;(3E)-3-ethenyl-2-methylhexa-1,3,5-triene;2-methylprop-1-ene
CID 142058077
ethane;(2E)-2-prop-1-en-2-ylpenta-2,4-dien-1-ol
CID 144981154
(3E)-3-iodo-2-methylhexa-1,3,5-triene
CID 122592605

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane?
The IUPAC name of (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane (CID 143207837) is (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane.
What is the SMILES notation for (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane?
The canonical SMILES for (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane is C=C/C=C(/Cl)C(=C)C.CC.
What is the InChIKey of (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane?
The InChIKey is IYYXFBVQUNUKMK-GZOLSCHFSA-N. The full InChI is InChI=1S/C7H9Cl.C2H6/c1-4-5-7(8)6(2)3;1-2/h4-5H,1-2H2,3H3;1-2H3/b7-5+;.
What are the key properties of (3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane?
(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane has a molecular weight of 158.67 g/mol, XLogP of 3.90, 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-methylhexa-1,3,5-triene;ethane is sourced from PubChem (CID 143207837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).