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

C10H17Cl — CID 145128135

IUPAC(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
SMILESC=C(C)/C(Cl)=C\C=C/C.CC
InChIInChI=1S/C8H11Cl.C2H6/c1-4-5-6-8(9)7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b5-4-,8-6+;
InChIKeyXTRKBNCNJYQBLM-NLAQHMENSA-N
MW172.70 g/mol
LogP4.29
Rot. Bonds2

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

(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane (PubChem CID 145128135) has the molecular formula C10H17Cl and a molecular weight of 172.70 g/mol. Its IUPAC name is (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
PubChem CID145128135
Molecular FormulaC10H17Cl
Molecular Weight172.70 g/mol
Exact Mass172.10
IUPAC Name(3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane
SMILESC=C(C)/C(Cl)=C\C=C/C.CC
InChIInChI=1S/C8H11Cl.C2H6/c1-4-5-6-8(9)7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b5-4-,8-6+;
InChIKeyXTRKBNCNJYQBLM-NLAQHMENSA-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'}

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Related Compounds

(3E)-3-chloro-2-methylhexa-1,3,5-triene;ethane
CID 143207837
(3E,5Z)-3,7-dichloro-2-methylhepta-1,3,5-triene
CID 143227932
2-chlorohexa-2,4-dienoic acid
CID 54548904
(2Z,4E)-2-chlorohexa-2,4-dienoic acid
CID 14647350
(3E)-3-chloro-2,5-dimethylhexa-1,3,5-triene;ethane
CID 142945518
(2E)-3-chloro-N,4-dimethylpenta-2,4-dien-1-imine
CID 144929616
(4E,6Z)-4-fluoro-2-methyl-3-methylideneocta-1,4,6-triene
CID 144513621
methane;(2Z,4E,6E,8E)-5-prop-1-en-2-yldeca-2,4,6,8-tetraene
CID 163241404
ethane;(2Z,4E)-hexa-2,4-diene-2-thiol
CID 143240532
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470
(2E,4Z)-N-methyl-2-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 142839677
6-propan-2-ylidene-5-prop-1-en-2-ylnona-2,4,7-triene
CID 123924693

Frequently Asked Questions

What is the IUPAC name of (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane?
The IUPAC name of (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane (CID 145128135) is (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane.
What is the SMILES notation for (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane?
The canonical SMILES for (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane is C=C(C)/C(Cl)=C\C=C/C.CC.
What is the InChIKey of (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane?
The InChIKey is XTRKBNCNJYQBLM-NLAQHMENSA-N. The full InChI is InChI=1S/C8H11Cl.C2H6/c1-4-5-6-8(9)7(2)3;1-2/h4-6H,2H2,1,3H3;1-2H3/b5-4-,8-6+;.
What are the key properties of (3E,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane?
(3E,5Z)-3-chloro-2-methylhepta-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,5Z)-3-chloro-2-methylhepta-1,3,5-triene;ethane is sourced from PubChem (CID 145128135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).