3-methylidenetetradecanoic acid

C15H28O2 — CID 89137857

IUPAC3-methylidenetetradecanoic acid
SMILESC=C(CCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-14(2)13-15(16)17/h2-13H2,1H3,(H,16,17)
InChIKeyORSJKMZTQQQBIL-UHFFFAOYSA-N
MW240.39 g/mol
LogP4.94
Rot. Bonds12

About 3-methylidenetetradecanoic acid

3-methylidenetetradecanoic acid (PubChem CID 89137857) has the molecular formula C15H28O2 and a molecular weight of 240.39 g/mol. Its IUPAC name is 3-methylidenetetradecanoic acid.

Molecular Properties

Compound Name3-methylidenetetradecanoic acid
PubChem CID89137857
Molecular FormulaC15H28O2
Molecular Weight240.39 g/mol
Exact Mass240.21
IUPAC Name3-methylidenetetradecanoic acid
SMILESC=C(CCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-14(2)13-15(16)17/h2-13H2,1H3,(H,16,17)
InChIKeyORSJKMZTQQQBIL-UHFFFAOYSA-N
XLogP4.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 54.94
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'}

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Related Compounds

3-methylideneheptanoic acid
CID 13159262
dodecanoic acid;5-methylidenenonane
CID 87640526
3-methylidenehexanoic acid
CID 13159263
octadecanoic acid;propanedioic acid
CID 159340862
CID 57488644
CID 57488644
6-methylidenetetradecane
CID 21477883
6-methylidenedodecane
CID 21453027
dodecanoic acid;bis(2-methylprop-1-ene)
CID 160518474
ethene;bis(hexadecanoic acid)
CID 159407360
ethene;bis(octadecanoic acid)
CID 158437449
ethene;pentadecanoic acid
CID 158692309
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024

Frequently Asked Questions

What is the IUPAC name of 3-methylidenetetradecanoic acid?
The IUPAC name of 3-methylidenetetradecanoic acid (CID 89137857) is 3-methylidenetetradecanoic acid.
What is the SMILES notation for 3-methylidenetetradecanoic acid?
The canonical SMILES for 3-methylidenetetradecanoic acid is C=C(CCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 3-methylidenetetradecanoic acid?
The InChIKey is ORSJKMZTQQQBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-14(2)13-15(16)17/h2-13H2,1H3,(H,16,17).
What are the key properties of 3-methylidenetetradecanoic acid?
3-methylidenetetradecanoic acid has a molecular weight of 240.39 g/mol, XLogP of 4.94, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidenetetradecanoic acid is sourced from PubChem (CID 89137857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).