2-methylidenehept-6-enoic acid

C8H12O2 — CID 55301811

IUPAC2-methylidenehept-6-enoic acid
SMILESC=CCCCC(=C)C(=O)O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7(2)8(9)10/h3H,1-2,4-6H2,(H,9,10)
InChIKeyXUTSYKZLFHEKGC-UHFFFAOYSA-N
MW140.18 g/mol
LogP1.98
Rot. Bonds5

About 2-methylidenehept-6-enoic acid

2-methylidenehept-6-enoic acid (PubChem CID 55301811) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is 2-methylidenehept-6-enoic acid.

Molecular Properties

Compound Name2-methylidenehept-6-enoic acid
PubChem CID55301811
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name2-methylidenehept-6-enoic acid
SMILESC=CCCCC(=C)C(=O)O
InChIInChI=1S/C8H12O2/c1-3-4-5-6-7(2)8(9)10/h3H,1-2,4-6H2,(H,9,10)
InChIKeyXUTSYKZLFHEKGC-UHFFFAOYSA-N
XLogP1.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-methylidenehept-6-enoic acid?
The IUPAC name of 2-methylidenehept-6-enoic acid (CID 55301811) is 2-methylidenehept-6-enoic acid.
What is the SMILES notation for 2-methylidenehept-6-enoic acid?
The canonical SMILES for 2-methylidenehept-6-enoic acid is C=CCCCC(=C)C(=O)O.
What is the InChIKey of 2-methylidenehept-6-enoic acid?
The InChIKey is XUTSYKZLFHEKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O2/c1-3-4-5-6-7(2)8(9)10/h3H,1-2,4-6H2,(H,9,10).
What are the key properties of 2-methylidenehept-6-enoic acid?
2-methylidenehept-6-enoic acid has a molecular weight of 140.18 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidenehept-6-enoic acid is sourced from PubChem (CID 55301811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).