5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid

C21H36O6 — CID 101281438

IUPAC5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C21H36O6/c1-4-6-8-10-12-14-26-19(22)16-18(17(3)20(23)24)21(25)27-15-13-11-9-7-5-2/h18H,3-16H2,1-2H3,(H,23,24)
InChIKeyQOWNVDBUWHUGCA-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.66
Rot. Bonds17

About 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid

5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid (PubChem CID 101281438) has the molecular formula C21H36O6 and a molecular weight of 384.51 g/mol. Its IUPAC name is 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid.

Molecular Properties

Compound Name5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
PubChem CID101281438
Molecular FormulaC21H36O6
Molecular Weight384.51 g/mol
Exact Mass384.25
IUPAC Name5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
SMILESC=C(C(=O)O)C(CC(=O)OCCCCCCC)C(=O)OCCCCCCC
InChIInChI=1S/C21H36O6/c1-4-6-8-10-12-14-26-19(22)16-18(17(3)20(23)24)21(25)27-15-13-11-9-7-5-2/h18H,3-16H2,1-2H3,(H,23,24)
InChIKeyQOWNVDBUWHUGCA-UHFFFAOYSA-N
XLogP4.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic 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

3,4-bis(hexoxycarbonyl)pent-4-enoic acid
CID 101281457
1-O-[4-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]butyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281277
3,4-bis(pentoxycarbonyl)pent-4-enoic acid
CID 101281456
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
tripropyl but-3-ene-1,2,3-tricarboxylate
CID 101281462
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
1-O-[2-[3,4-bis(propoxycarbonyl)pent-4-enoyloxy]ethyl] 2-O,3-O-dipropyl but-3-ene-1,2,3-tricarboxylate
CID 101281217
diicosyl 2-icosylpropanedioate
CID 139968248
dioctadecyl 2-heptadecylpropanedioate
CID 146623140
didocosyl 2-icosylpropanedioate
CID 139968255
nonyl 3-methylbutanoate
CID 5463914
4-[[(2S)-1,4-dioctadecoxy-1,4-dioxobutan-2-yl]amino]-2-methylidene-4-oxobutanoic acid
CID 100943063

Frequently Asked Questions

What is the IUPAC name of 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid?
The IUPAC name of 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid (CID 101281438) is 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid.
What is the SMILES notation for 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid?
The canonical SMILES for 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid is C=C(C(=O)O)C(CC(=O)OCCCCCCC)C(=O)OCCCCCCC.
What is the InChIKey of 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid?
The InChIKey is QOWNVDBUWHUGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O6/c1-4-6-8-10-12-14-26-19(22)16-18(17(3)20(23)24)21(25)27-15-13-11-9-7-5-2/h18H,3-16H2,1-2H3,(H,23,24).
What are the key properties of 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid?
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid has a molecular weight of 384.51 g/mol, XLogP of 4.66, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid is sourced from PubChem (CID 101281438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).