(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne

C11H13Cl — CID 154695464

IUPAC(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne
SMILESC=C/C(Cl)=C\C(=C)C#CC(C)C
InChIInChI=1S/C11H13Cl/c1-5-11(12)8-10(4)7-6-9(2)3/h5,8-9H,1,4H2,2-3H3/b11-8+
InChIKeyBPDRJDKIGSGYOY-DHZHZOJOSA-N
MW180.68 g/mol
LogP3.51
Rot. Bonds2

About (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne

(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne (PubChem CID 154695464) has the molecular formula C11H13Cl and a molecular weight of 180.68 g/mol. Its IUPAC name is (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne.

Molecular Properties

Compound Name(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne
PubChem CID154695464
Molecular FormulaC11H13Cl
Molecular Weight180.68 g/mol
Exact Mass180.07
IUPAC Name(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne
SMILESC=C/C(Cl)=C\C(=C)C#CC(C)C
InChIInChI=1S/C11H13Cl/c1-5-11(12)8-10(4)7-6-9(2)3/h5,8-9H,1,4H2,2-3H3/b11-8+
InChIKeyBPDRJDKIGSGYOY-DHZHZOJOSA-N
XLogP3.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.68
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(3E,7E)-3,8-dichloro-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145158883
(3E)-2,4-dichlorohexa-1,3,5-triene
CID 135244862
(3E)-4-chlorohexa-1,3,5-trien-2-ol
CID 89259712
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
CID 142076420
(3E)-4-chloro-2-iodohexa-1,3,5-triene
CID 167082168
(2E,4E)-5-chloro-3-methylhepta-2,4,6-trien-2-amine
CID 134173997
(3E)-3-chloro-5-fluoro-6-methylhepta-1,3,5-triene
CID 143795791
(3Z)-1-methyl-2-methylidene-3-(5-methyl-2-methylidenehex-3-ynylidene)pyrrole
CID 154695345
(3E)-5-methylidene-3-(trifluoromethyl)octa-1,3-dien-6-yne
CID 144911780
3-chloro-4-methylhexa-1,3,5-triene
CID 123411811
(4E)-5-chloro-3-methylidenehepta-4,6-dienoic acid
CID 129167167
2-methylbuta-1,3-diene;2-methylpropane
CID 19064095

Frequently Asked Questions

What is the IUPAC name of (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne?
The IUPAC name of (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne (CID 154695464) is (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne.
What is the SMILES notation for (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne?
The canonical SMILES for (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne is C=C/C(Cl)=C\C(=C)C#CC(C)C.
What is the InChIKey of (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne?
The InChIKey is BPDRJDKIGSGYOY-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H13Cl/c1-5-11(12)8-10(4)7-6-9(2)3/h5,8-9H,1,4H2,2-3H3/b11-8+.
What are the key properties of (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne?
(3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne has a molecular weight of 180.68 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-chloro-8-methyl-5-methylidenenona-1,3-dien-6-yne is sourced from PubChem (CID 154695464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).