(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid

C9H14O2 — CID 159434204

IUPAC(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
SMILESC=C(/C(C)=C/C(=O)O)C(C)C
InChIInChI=1S/C9H14O2/c1-6(2)8(4)7(3)5-9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b7-5+
InChIKeyPXHYXJYEDBZNAP-FNORWQNLSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds3

About (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid

(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid (PubChem CID 159434204) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid.

Molecular Properties

Compound Name(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
PubChem CID159434204
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
SMILESC=C(/C(C)=C/C(=O)O)C(C)C
InChIInChI=1S/C9H14O2/c1-6(2)8(4)7(3)5-9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b7-5+
InChIKeyPXHYXJYEDBZNAP-FNORWQNLSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.23
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

5-hydroxy-3-methyl-4-oxohex-2-enoic acid
CID 174812078
(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
di(propan-2-yl)tin;(Z)-2-methylbut-2-enedioic acid
CID 159532184
(Z)-3,5-dimethyl-4-methylidenehex-2-ene;propane
CID 145319399
acetic acid;3-methylbut-1-en-2-ol
CID 71446576
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
N,N,2,4-tetramethyl-3-methylidenepent-1-en-1-amine
CID 123516073
ethene;3-methylbut-2-enoic acid
CID 157400085
CID 139242674
CID 139242674
cyclodecane;3-methyl-2-methylidenebutanoic acid
CID 67190499

Frequently Asked Questions

What is the IUPAC name of (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid?
The IUPAC name of (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid (CID 159434204) is (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid.
What is the SMILES notation for (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid?
The canonical SMILES for (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid is C=C(/C(C)=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid?
The InChIKey is PXHYXJYEDBZNAP-FNORWQNLSA-N. The full InChI is InChI=1S/C9H14O2/c1-6(2)8(4)7(3)5-9(10)11/h5-6H,4H2,1-3H3,(H,10,11)/b7-5+.
What are the key properties of (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid?
(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,5-dimethyl-4-methylidenehex-2-enoic acid is sourced from PubChem (CID 159434204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).