2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid

C16H26O6 — CID 142755179

IUPAC2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid
SMILESCCCCC(/C=C(\C)C(=O)OC(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H26O6/c1-4-6-8-12(14(17)18)10-11(3)16(21)22-13(15(19)20)9-7-5-2/h10,12-13H,4-9H2,1-3H3,(H,17,18)(H,19,20)/b11-10+
InChIKeyPIGYVDDYXRUWCK-ZHACJKMWSA-N
MW314.38 g/mol
LogP3.01
Rot. Bonds11

About 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid

2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid (PubChem CID 142755179) has the molecular formula C16H26O6 and a molecular weight of 314.38 g/mol. Its IUPAC name is 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid.

Molecular Properties

Compound Name2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid
PubChem CID142755179
Molecular FormulaC16H26O6
Molecular Weight314.38 g/mol
Exact Mass314.17
IUPAC Name2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid
SMILESCCCCC(/C=C(\C)C(=O)OC(CCCC)C(=O)O)C(=O)O
InChIInChI=1S/C16H26O6/c1-4-6-8-12(14(17)18)10-11(3)16(21)22-13(15(19)20)9-7-5-2/h10,12-13H,4-9H2,1-3H3,(H,17,18)(H,19,20)/b11-10+
InChIKeyPIGYVDDYXRUWCK-ZHACJKMWSA-N
XLogP3.01
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyloxyhexadecanoic acid
CID 15599534
(2S)-2-acetyloxydodecanoic acid
CID 90302969
(2S)-2-methoxyhexanoic acid
CID 129373931
3-methyl-4-octan-4-yloxy-4-oxobut-2-enoic acid
CID 173398846
(Z)-2-butylhept-3-enoic acid
CID 166071483
2-bromooxyheptanoic acid
CID 151321599
(2E,5E)-4-butyl-2,6-dimethylhepta-2,5-dienedioic acid
CID 87997943
azane;2-decanoyloxyhexanoic acid;hydrate
CID 173345628
(E)-2-butylhex-3-enoic acid
CID 20517887
2-pentadecanoyloxytetradecanoic acid
CID 133048599
2-heptadecanoyloxytetradecanoic acid
CID 133049056
2-tetradecanoyloxytetradecanoic acid
CID 10503916

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid?
The IUPAC name of 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid (CID 142755179) is 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid.
What is the SMILES notation for 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid?
The canonical SMILES for 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid is CCCCC(/C=C(\C)C(=O)OC(CCCC)C(=O)O)C(=O)O.
What is the InChIKey of 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid?
The InChIKey is PIGYVDDYXRUWCK-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H26O6/c1-4-6-8-12(14(17)18)10-11(3)16(21)22-13(15(19)20)9-7-5-2/h10,12-13H,4-9H2,1-3H3,(H,17,18)(H,19,20)/b11-10+.
What are the key properties of 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid?
2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid has a molecular weight of 314.38 g/mol, XLogP of 3.01, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(1-carboxypentoxy)-2-methyl-3-oxoprop-1-enyl]hexanoic acid is sourced from PubChem (CID 142755179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).