2-methylidene-3-pentyloctanoic acid

C14H26O2 — CID 87510029

IUPAC2-methylidene-3-pentyloctanoic acid
SMILESC=C(C(=O)O)C(CCCCC)CCCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-10-13(11-9-7-5-2)12(3)14(15)16/h13H,3-11H2,1-2H3,(H,15,16)
InChIKeyJTVPHUMHUKLHKC-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.40
Rot. Bonds10

About 2-methylidene-3-pentyloctanoic acid

2-methylidene-3-pentyloctanoic acid (PubChem CID 87510029) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 2-methylidene-3-pentyloctanoic acid.

Molecular Properties

Compound Name2-methylidene-3-pentyloctanoic acid
PubChem CID87510029
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name2-methylidene-3-pentyloctanoic acid
SMILESC=C(C(=O)O)C(CCCCC)CCCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-10-13(11-9-7-5-2)12(3)14(15)16/h13H,3-11H2,1-2H3,(H,15,16)
InChIKeyJTVPHUMHUKLHKC-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-dodecyl-2-methylidenepentacosanoic acid
CID 87864826
2-methylidene-3-propylnonadecanoic acid
CID 174308550
3-ethyl-2-methylideneundecanoic acid
CID 87290389
2-methylidene-3-octyldodecanamide
CID 87240147
2-heptadecylicosanoic acid
CID 57459073
2-nonyldodecanoic acid
CID 57283654
2-hexylnonanoic acid
CID 18521424
2-pentyldodecanoic acid
CID 18521426
2-undecylhexadecanoic acid
CID 139670823
2-nonylpentadecanoic acid
CID 139605044
2-hexylpentacosanoic acid
CID 158257677
2-dodecyloctacosanoic acid
CID 90897371

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-pentyloctanoic acid?
The IUPAC name of 2-methylidene-3-pentyloctanoic acid (CID 87510029) is 2-methylidene-3-pentyloctanoic acid.
What is the SMILES notation for 2-methylidene-3-pentyloctanoic acid?
The canonical SMILES for 2-methylidene-3-pentyloctanoic acid is C=C(C(=O)O)C(CCCCC)CCCCC.
What is the InChIKey of 2-methylidene-3-pentyloctanoic acid?
The InChIKey is JTVPHUMHUKLHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-8-10-13(11-9-7-5-2)12(3)14(15)16/h13H,3-11H2,1-2H3,(H,15,16).
What are the key properties of 2-methylidene-3-pentyloctanoic acid?
2-methylidene-3-pentyloctanoic acid has a molecular weight of 226.36 g/mol, XLogP of 4.40, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-pentyloctanoic acid is sourced from PubChem (CID 87510029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).