(E)-2,6-dimethyloct-3-enoic acid

C10H18O2 — CID 155168797

IUPAC(E)-2,6-dimethyloct-3-enoic acid
SMILESCCC(C)C/C=C/C(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-4-8(2)6-5-7-9(3)10(11)12/h5,7-9H,4,6H2,1-3H3,(H,11,12)/b7-5+
InChIKeyKRJKIHGQLKUGCE-FNORWQNLSA-N
MW170.25 g/mol
LogP2.70
Rot. Bonds5

About (E)-2,6-dimethyloct-3-enoic acid

(E)-2,6-dimethyloct-3-enoic acid (PubChem CID 155168797) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is (E)-2,6-dimethyloct-3-enoic acid.

Molecular Properties

Compound Name(E)-2,6-dimethyloct-3-enoic acid
PubChem CID155168797
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name(E)-2,6-dimethyloct-3-enoic acid
SMILESCCC(C)C/C=C/C(C)C(=O)O
InChIInChI=1S/C10H18O2/c1-4-8(2)6-5-7-9(3)10(11)12/h5,7-9H,4,6H2,1-3H3,(H,11,12)/b7-5+
InChIKeyKRJKIHGQLKUGCE-FNORWQNLSA-N
XLogP2.70
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-2,5-dimethylhex-3-enedioic acid
CID 22630170
(E)-2-methylhex-3-enoic acid;pent-1-en-3-ol
CID 88686843
carbonic acid;3-methylpentane
CID 173481374
2,5-dimethylhex-3-enoic acid
CID 86132699
(E)-4-hydroxy-2-methylbut-3-enoic acid
CID 87832024
(E)-5-methylhept-2-ene
CID 5364849
(E,2S,6S)-6-hydroxy-2,6,7,7-tetramethyloct-3-enoic acid
CID 131871839
4-amino-2-methylbut-3-enoic acid
CID 54452883
2,6-dimethyloct-3-en-2-ol
CID 3019835
(2R,4S)-4-methyl-2-(methylamino)hexanoic acid
CID 59874884
(E)-2,6-dimethyloct-3-en-2-ol
CID 6365952
(E,2R)-2-ethylhex-4-enoic acid
CID 11579146

Frequently Asked Questions

What is the IUPAC name of (E)-2,6-dimethyloct-3-enoic acid?
The IUPAC name of (E)-2,6-dimethyloct-3-enoic acid (CID 155168797) is (E)-2,6-dimethyloct-3-enoic acid.
What is the SMILES notation for (E)-2,6-dimethyloct-3-enoic acid?
The canonical SMILES for (E)-2,6-dimethyloct-3-enoic acid is CCC(C)C/C=C/C(C)C(=O)O.
What is the InChIKey of (E)-2,6-dimethyloct-3-enoic acid?
The InChIKey is KRJKIHGQLKUGCE-FNORWQNLSA-N. The full InChI is InChI=1S/C10H18O2/c1-4-8(2)6-5-7-9(3)10(11)12/h5,7-9H,4,6H2,1-3H3,(H,11,12)/b7-5+.
What are the key properties of (E)-2,6-dimethyloct-3-enoic acid?
(E)-2,6-dimethyloct-3-enoic acid has a molecular weight of 170.25 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,6-dimethyloct-3-enoic acid is sourced from PubChem (CID 155168797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).