3,4-bis(hexoxycarbonyl)pent-4-enoic acid

C19H32O6 — CID 101281457

IUPAC3,4-bis(hexoxycarbonyl)pent-4-enoic acid
SMILESC=C(C(=O)OCCCCCC)C(CC(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C19H32O6/c1-4-6-8-10-12-24-18(22)15(3)16(14-17(20)21)19(23)25-13-11-9-7-5-2/h16H,3-14H2,1-2H3,(H,20,21)
InChIKeyRCSMQVBJBPUIPR-UHFFFAOYSA-N
MW356.46 g/mol
LogP3.88
Rot. Bonds15

About 3,4-bis(hexoxycarbonyl)pent-4-enoic acid

3,4-bis(hexoxycarbonyl)pent-4-enoic acid (PubChem CID 101281457) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is 3,4-bis(hexoxycarbonyl)pent-4-enoic acid.

Molecular Properties

Compound Name3,4-bis(hexoxycarbonyl)pent-4-enoic acid
PubChem CID101281457
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name3,4-bis(hexoxycarbonyl)pent-4-enoic acid
SMILESC=C(C(=O)OCCCCCC)C(CC(=O)O)C(=O)OCCCCCC
InChIInChI=1S/C19H32O6/c1-4-6-8-10-12-24-18(22)15(3)16(14-17(20)21)19(23)25-13-11-9-7-5-2/h16H,3-14H2,1-2H3,(H,20,21)
InChIKeyRCSMQVBJBPUIPR-UHFFFAOYSA-N
XLogP3.88
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 53.88
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'}

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Related Compounds

3,4-bis(pentoxycarbonyl)pent-4-enoic acid
CID 101281456
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
5-heptoxy-3-heptoxycarbonyl-2-methylidene-5-oxopentanoic acid
CID 101281438
octyl 3-methyl-2-methylidenebutanoate
CID 139998259
tripropyl but-3-ene-1,2,3-tricarboxylate
CID 101281462
3-hydroxy-4-icosoxy-4-oxobutanoic acid
CID 150309299
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
octyl 3-hydroxy-2-methylidenehexanoate
CID 57117577
1-O-decyl 4-O-octyl 2,3-dimethylidenebutanedioate
CID 139708320
dioctyl 2,3-dimethylidenebutanedioate
CID 140613144
3-decoxycarbonyl-4-methylpentanoic acid
CID 134555211
3-tetradecoxycarbonylbut-3-enoic acid
CID 54295681

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(hexoxycarbonyl)pent-4-enoic acid?
The IUPAC name of 3,4-bis(hexoxycarbonyl)pent-4-enoic acid (CID 101281457) is 3,4-bis(hexoxycarbonyl)pent-4-enoic acid.
What is the SMILES notation for 3,4-bis(hexoxycarbonyl)pent-4-enoic acid?
The canonical SMILES for 3,4-bis(hexoxycarbonyl)pent-4-enoic acid is C=C(C(=O)OCCCCCC)C(CC(=O)O)C(=O)OCCCCCC.
What is the InChIKey of 3,4-bis(hexoxycarbonyl)pent-4-enoic acid?
The InChIKey is RCSMQVBJBPUIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O6/c1-4-6-8-10-12-24-18(22)15(3)16(14-17(20)21)19(23)25-13-11-9-7-5-2/h16H,3-14H2,1-2H3,(H,20,21).
What are the key properties of 3,4-bis(hexoxycarbonyl)pent-4-enoic acid?
3,4-bis(hexoxycarbonyl)pent-4-enoic acid has a molecular weight of 356.46 g/mol, XLogP of 3.88, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(hexoxycarbonyl)pent-4-enoic acid is sourced from PubChem (CID 101281457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).