3-methyl-2-pentylideneoctanoic acid

C14H26O2 — CID 152706182

IUPAC3-methyl-2-pentylideneoctanoic acid
SMILESCCCCC=C(C(=O)O)C(C)CCCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-10-12(3)13(14(15)16)11-9-7-5-2/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyZSPUCSGPVBJJEF-UHFFFAOYSA-N
MW226.36 g/mol
LogP4.40
Rot. Bonds9

About 3-methyl-2-pentylideneoctanoic acid

3-methyl-2-pentylideneoctanoic acid (PubChem CID 152706182) has the molecular formula C14H26O2 and a molecular weight of 226.36 g/mol. Its IUPAC name is 3-methyl-2-pentylideneoctanoic acid.

Molecular Properties

Compound Name3-methyl-2-pentylideneoctanoic acid
PubChem CID152706182
Molecular FormulaC14H26O2
Molecular Weight226.36 g/mol
Exact Mass226.19
IUPAC Name3-methyl-2-pentylideneoctanoic acid
SMILESCCCCC=C(C(=O)O)C(C)CCCCC
InChIInChI=1S/C14H26O2/c1-4-6-8-10-12(3)13(14(15)16)11-9-7-5-2/h11-12H,4-10H2,1-3H3,(H,15,16)
InChIKeyZSPUCSGPVBJJEF-UHFFFAOYSA-N
XLogP4.40
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
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

(3Z)-2-[(Z)-icos-11-enyl]-3-icosylidenebutanedioic acid
CID 140559938
7,8-dimethyltridec-6-ene
CID 123214902
ethyl 2-pentan-2-yloct-2-enoate
CID 54443935
methanol;2-methylheptanoic acid
CID 174821979
heptane;2-methylheptadecanoic acid
CID 175511035
(Z)-2-pentacosan-13-ylbut-2-enedioic acid
CID 150863616
(E)-2-[(1R)-1,2,2-trihydroxypropyl]tetratriacont-2-enoic acid
CID 66552681
2-(2-hydroxyethylidene)-3-methylnonanamide
CID 173435081
2,8-dimethylhexadec-2-enoic acid
CID 90737317
2-methyloctanoic acid chloride
CID 86745562
(3R)-3-methyloctan-2-one
CID 158725350
2-(2-hydroxypropyl)hept-2-enoic acid
CID 87793618

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-pentylideneoctanoic acid?
The IUPAC name of 3-methyl-2-pentylideneoctanoic acid (CID 152706182) is 3-methyl-2-pentylideneoctanoic acid.
What is the SMILES notation for 3-methyl-2-pentylideneoctanoic acid?
The canonical SMILES for 3-methyl-2-pentylideneoctanoic acid is CCCCC=C(C(=O)O)C(C)CCCCC.
What is the InChIKey of 3-methyl-2-pentylideneoctanoic acid?
The InChIKey is ZSPUCSGPVBJJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2/c1-4-6-8-10-12(3)13(14(15)16)11-9-7-5-2/h11-12H,4-10H2,1-3H3,(H,15,16).
What are the key properties of 3-methyl-2-pentylideneoctanoic acid?
3-methyl-2-pentylideneoctanoic acid has a molecular weight of 226.36 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-pentylideneoctanoic acid is sourced from PubChem (CID 152706182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).