4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid

C24H35NO6 — CID 130250617

IUPAC4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid
SMILESC=CCCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C24H35NO6/c1-2-3-12-21(24(29)30)25-22(26)13-10-8-6-4-5-7-9-11-18-31-20-16-14-19(15-17-20)23(27)28/h2,14-17,21H,1,3-13,18H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyUVIRMJXBFPSOCH-UHFFFAOYSA-N
MW433.55 g/mol
LogP4.81
Rot. Bonds18

About 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid

4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid (PubChem CID 130250617) has the molecular formula C24H35NO6 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid.

Molecular Properties

Compound Name4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid
PubChem CID130250617
Molecular FormulaC24H35NO6
Molecular Weight433.55 g/mol
Exact Mass433.25
IUPAC Name4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid
SMILESC=CCCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O
InChIInChI=1S/C24H35NO6/c1-2-3-12-21(24(29)30)25-22(26)13-10-8-6-4-5-7-9-11-18-31-20-16-14-19(15-17-20)23(27)28/h2,14-17,21H,1,3-13,18H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyUVIRMJXBFPSOCH-UHFFFAOYSA-N
XLogP4.81
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[10-[[1-carboxy-4-[2-[2-[2-[2-[2-[2-[[1-carboxy-4-[(1-carboxy-4-oxobutyl)amino]-4-oxobutyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 123475266
4-[10-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-(2-oxopropoxy)ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-10-oxodecoxy]benzoic acid
CID 71287684
4-[10-[[(1S)-4-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 118011473
[2-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-[10-(4-carboxyphenoxy)decanoylamino]butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]-λ2-stannane
CID 175280330
4-(8-but-3-enoxyoctoxy)benzoic acid
CID 19797910
4-[11-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]butyl]amino]-11-oxoundecoxy]benzoic acid
CID 130250639
4-[11-[[(1S)-1-carboxy-4-[[(5S)-5-(dimethylamino)-6-[[(5S)-5-(dimethylamino)-6-oxoheptyl]amino]-6-oxohexyl]amino]-4-oxobutyl]amino]-11-oxoundecoxy]benzoic acid
CID 118071018
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[5-[(2-bromoacetyl)amino]-5-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135386277
4-[12-[[4-[2-[2-[2-[2-[2-[2-[[6-[(2-bromoacetyl)amino]-6-carboxyhexyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-12-oxododecoxy]benzoic acid
CID 135385015
4-[10-[[4-[2-[2-[2-[2-[2-[2-[[(1S)-5-[(2-bromoacetyl)amino]-1-carboxypentyl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 145421411
4-[10-[[(1S)-1-carboxy-4-[2-[2-[1-[2-(2-hydroxyethoxy)ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-4-oxobutyl]amino]-10-oxodecoxy]benzoic acid
CID 87349724
4-(4-pent-4-enoxyphenyl)benzoic acid
CID 19419405

Frequently Asked Questions

What is the IUPAC name of 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid?
The IUPAC name of 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid (CID 130250617) is 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid.
What is the SMILES notation for 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid?
The canonical SMILES for 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid is C=CCCC(NC(=O)CCCCCCCCCCOc1ccc(C(=O)O)cc1)C(=O)O.
What is the InChIKey of 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid?
The InChIKey is UVIRMJXBFPSOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO6/c1-2-3-12-21(24(29)30)25-22(26)13-10-8-6-4-5-7-9-11-18-31-20-16-14-19(15-17-20)23(27)28/h2,14-17,21H,1,3-13,18H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid?
4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid has a molecular weight of 433.55 g/mol, XLogP of 4.81, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11-(1-carboxypent-4-enylamino)-11-oxoundecoxy]benzoic acid is sourced from PubChem (CID 130250617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).