(E)-5,5-dimethylhex-3-enoic acid

C8H14O2 — CID 10953618

IUPAC(E)-5,5-dimethylhex-3-enoic acid
SMILESCC(C)(C)/C=C/CC(=O)O
InChIInChI=1S/C8H14O2/c1-8(2,3)6-4-5-7(9)10/h4,6H,5H2,1-3H3,(H,9,10)/b6-4+
InChIKeyPTNIOOAGCXCAKB-GQCTYLIASA-N
MW142.20 g/mol
LogP2.06
Rot. Bonds2

About (E)-5,5-dimethylhex-3-enoic acid

(E)-5,5-dimethylhex-3-enoic acid (PubChem CID 10953618) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (E)-5,5-dimethylhex-3-enoic acid.

Molecular Properties

Compound Name(E)-5,5-dimethylhex-3-enoic acid
PubChem CID10953618
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(E)-5,5-dimethylhex-3-enoic acid
SMILESCC(C)(C)/C=C/CC(=O)O
InChIInChI=1S/C8H14O2/c1-8(2,3)6-4-5-7(9)10/h4,6H,5H2,1-3H3,(H,9,10)/b6-4+
InChIKeyPTNIOOAGCXCAKB-GQCTYLIASA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-5,5-dimethylhex-3-enoic acid?
The IUPAC name of (E)-5,5-dimethylhex-3-enoic acid (CID 10953618) is (E)-5,5-dimethylhex-3-enoic acid.
What is the SMILES notation for (E)-5,5-dimethylhex-3-enoic acid?
The canonical SMILES for (E)-5,5-dimethylhex-3-enoic acid is CC(C)(C)/C=C/CC(=O)O.
What is the InChIKey of (E)-5,5-dimethylhex-3-enoic acid?
The InChIKey is PTNIOOAGCXCAKB-GQCTYLIASA-N. The full InChI is InChI=1S/C8H14O2/c1-8(2,3)6-4-5-7(9)10/h4,6H,5H2,1-3H3,(H,9,10)/b6-4+.
What are the key properties of (E)-5,5-dimethylhex-3-enoic acid?
(E)-5,5-dimethylhex-3-enoic acid has a molecular weight of 142.20 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5,5-dimethylhex-3-enoic acid is sourced from PubChem (CID 10953618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).