2-methylidenehexanoic acid;prop-2-enylbenzene

C16H22O2 — CID 67727241

IUPAC2-methylidenehexanoic acid;prop-2-enylbenzene
SMILESC=C(CCCC)C(=O)O.C=CCc1ccccc1
InChIInChI=1S/C9H10.C7H12O2/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6(2)7(8)9/h2-5,7-8H,1,6H2;2-5H2,1H3,(H,8,9)
InChIKeyXIWQDYRJGFEPFV-UHFFFAOYSA-N
MW246.35 g/mol
LogP4.23
Rot. Bonds6

About 2-methylidenehexanoic acid;prop-2-enylbenzene

2-methylidenehexanoic acid;prop-2-enylbenzene (PubChem CID 67727241) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-methylidenehexanoic acid;prop-2-enylbenzene.

Molecular Properties

Compound Name2-methylidenehexanoic acid;prop-2-enylbenzene
PubChem CID67727241
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-methylidenehexanoic acid;prop-2-enylbenzene
SMILESC=C(CCCC)C(=O)O.C=CCc1ccccc1
InChIInChI=1S/C9H10.C7H12O2/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6(2)7(8)9/h2-5,7-8H,1,6H2;2-5H2,1H3,(H,8,9)
InChIKeyXIWQDYRJGFEPFV-UHFFFAOYSA-N
XLogP4.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylidenehexanoic acid;prop-2-enylbenzene?
The IUPAC name of 2-methylidenehexanoic acid;prop-2-enylbenzene (CID 67727241) is 2-methylidenehexanoic acid;prop-2-enylbenzene.
What is the SMILES notation for 2-methylidenehexanoic acid;prop-2-enylbenzene?
The canonical SMILES for 2-methylidenehexanoic acid;prop-2-enylbenzene is C=C(CCCC)C(=O)O.C=CCc1ccccc1.
What is the InChIKey of 2-methylidenehexanoic acid;prop-2-enylbenzene?
The InChIKey is XIWQDYRJGFEPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C7H12O2/c1-2-6-9-7-4-3-5-8-9;1-3-4-5-6(2)7(8)9/h2-5,7-8H,1,6H2;2-5H2,1H3,(H,8,9).
What are the key properties of 2-methylidenehexanoic acid;prop-2-enylbenzene?
2-methylidenehexanoic acid;prop-2-enylbenzene has a molecular weight of 246.35 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehexanoic acid;prop-2-enylbenzene is sourced from PubChem (CID 67727241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).