(3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid

C9H11ClO2 — CID 166818002

IUPAC(3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid
SMILESC=C(/C=C(/Cl)C=C(C)C)C(=O)O
InChIInChI=1S/C9H11ClO2/c1-6(2)4-8(10)5-7(3)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/b8-5+
InChIKeyHNEGXLJSFSZEJT-VMPITWQZSA-N
MW186.64 g/mol
LogP2.72
Rot. Bonds3

About (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid

(3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid (PubChem CID 166818002) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid.

Molecular Properties

Compound Name(3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid
PubChem CID166818002
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name(3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid
SMILESC=C(/C=C(/Cl)C=C(C)C)C(=O)O
InChIInChI=1S/C9H11ClO2/c1-6(2)4-8(10)5-7(3)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/b8-5+
InChIKeyHNEGXLJSFSZEJT-VMPITWQZSA-N
XLogP2.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z)-4,6-dimethyl-2-methylidenehepta-3,5-dienoic acid
CID 145123448
(E)-2-hydroxy-4-methylidenepent-2-enedioic acid
CID 45479635
3-methylbut-2-enoic acid;propan-2-one
CID 174970520
ethene;3-methylbut-2-enoic acid
CID 157400085
(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
CID 142042516
(3Z,7Z)-2,5,6,9-tetramethylidenedeca-3,7-dienedioic acid
CID 142923981
methanol;2-methylprop-2-enoic acid;propan-2-one
CID 174711674
(3E)-3-chloro-6-methyl-5-methylidenehepta-1,3,6-triene
CID 142076420
acetic acid;2-chlorobuta-1,3-diene
CID 87071838
4-chloro-3,6-dimethylideneoct-4-ene-2,7-dione
CID 123443790
carbonochloridic acid;prop-1-en-2-olate
CID 172743448
azane;3-methylbut-2-enoic acid
CID 21422194

Frequently Asked Questions

What is the IUPAC name of (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid?
The IUPAC name of (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid (CID 166818002) is (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid.
What is the SMILES notation for (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid?
The canonical SMILES for (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid is C=C(/C=C(/Cl)C=C(C)C)C(=O)O.
What is the InChIKey of (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid?
The InChIKey is HNEGXLJSFSZEJT-VMPITWQZSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-6(2)4-8(10)5-7(3)9(11)12/h4-5H,3H2,1-2H3,(H,11,12)/b8-5+.
What are the key properties of (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid?
(3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid has a molecular weight of 186.64 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-chloro-6-methyl-2-methylidenehepta-3,5-dienoic acid is sourced from PubChem (CID 166818002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).