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

C11H19ClO — CID 145103825

IUPAC(3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane
SMILESC=C(Cl)/C=C\C(=C)OCCC.CC
InChIInChI=1S/C9H13ClO.C2H6/c1-4-7-11-9(3)6-5-8(2)10;1-2/h5-6H,2-4,7H2,1H3;1-2H3/b6-5-;
InChIKeyGSDIMAQEYVKTRX-YSMBQZINSA-N
MW202.72 g/mol
LogP4.26
Rot. Bonds5

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

(3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane (PubChem CID 145103825) has the molecular formula C11H19ClO and a molecular weight of 202.72 g/mol. Its IUPAC name is (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane.

Molecular Properties

Compound Name(3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane
PubChem CID145103825
Molecular FormulaC11H19ClO
Molecular Weight202.72 g/mol
Exact Mass202.11
IUPAC Name(3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane
SMILESC=C(Cl)/C=C\C(=C)OCCC.CC
InChIInChI=1S/C9H13ClO.C2H6/c1-4-7-11-9(3)6-5-8(2)10;1-2/h5-6H,2-4,7H2,1H3;1-2H3/b6-5-;
InChIKeyGSDIMAQEYVKTRX-YSMBQZINSA-N
XLogP4.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.72
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-2-chloro-5-methylhexa-1,3,5-triene;propane
CID 142924242
1-ethyl-4-[4-[(3Z)-5-propoxyhexa-1,3,5-trien-2-yl]cyclohexyl]cyclohexane
CID 145066002
1-(1-bromoethenoxy)propane
CID 59930688
ethane;3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]oxypropan-1-ol
CID 153333983
(3Z)-2-butoxyhexa-1,3,5-triene
CID 142368588
2-propoxybut-1-ene
CID 22498061
2-propoxyprop-2-en-1-amine
CID 129234391
1-(1-fluoroethenoxy)propane
CID 22996827
2-propoxyprop-2-en-1-ol
CID 89416516
1-(1,2,2-tripropoxyethenoxy)propane
CID 12561622
4-ethoxypenta-2,4-dienoic acid
CID 57246657
(3Z,5E)-2,5-dichloro-7-fluoro-6-methylhepta-1,3,5-triene
CID 135192472

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane?
The IUPAC name of (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane (CID 145103825) is (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane.
What is the SMILES notation for (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane?
The canonical SMILES for (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane is C=C(Cl)/C=C\C(=C)OCCC.CC.
What is the InChIKey of (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane?
The InChIKey is GSDIMAQEYVKTRX-YSMBQZINSA-N. The full InChI is InChI=1S/C9H13ClO.C2H6/c1-4-7-11-9(3)6-5-8(2)10;1-2/h5-6H,2-4,7H2,1H3;1-2H3/b6-5-;.
What are the key properties of (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane?
(3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane has a molecular weight of 202.72 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-chloro-5-propoxyhexa-1,3,5-triene;ethane is sourced from PubChem (CID 145103825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).