3-ethylidene-2-methylhex-5-enoic acid

C9H14O2 — CID 173012377

IUPAC3-ethylidene-2-methylhex-5-enoic acid
SMILESC=CCC(=CC)C(C)C(=O)O
InChIInChI=1S/C9H14O2/c1-4-6-8(5-2)7(3)9(10)11/h4-5,7H,1,6H2,2-3H3,(H,10,11)
InChIKeyNVQDNEWMAUCYMX-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.23
Rot. Bonds4

About 3-ethylidene-2-methylhex-5-enoic acid

3-ethylidene-2-methylhex-5-enoic acid (PubChem CID 173012377) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 3-ethylidene-2-methylhex-5-enoic acid.

Molecular Properties

Compound Name3-ethylidene-2-methylhex-5-enoic acid
PubChem CID173012377
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name3-ethylidene-2-methylhex-5-enoic acid
SMILESC=CCC(=CC)C(C)C(=O)O
InChIInChI=1S/C9H14O2/c1-4-6-8(5-2)7(3)9(10)11/h4-5,7H,1,6H2,2-3H3,(H,10,11)
InChIKeyNVQDNEWMAUCYMX-UHFFFAOYSA-N
XLogP2.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethylidene-2-methylhex-5-enoic acid?
The IUPAC name of 3-ethylidene-2-methylhex-5-enoic acid (CID 173012377) is 3-ethylidene-2-methylhex-5-enoic acid.
What is the SMILES notation for 3-ethylidene-2-methylhex-5-enoic acid?
The canonical SMILES for 3-ethylidene-2-methylhex-5-enoic acid is C=CCC(=CC)C(C)C(=O)O.
What is the InChIKey of 3-ethylidene-2-methylhex-5-enoic acid?
The InChIKey is NVQDNEWMAUCYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-4-6-8(5-2)7(3)9(10)11/h4-5,7H,1,6H2,2-3H3,(H,10,11).
What are the key properties of 3-ethylidene-2-methylhex-5-enoic acid?
3-ethylidene-2-methylhex-5-enoic acid has a molecular weight of 154.21 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylidene-2-methylhex-5-enoic acid is sourced from PubChem (CID 173012377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).