2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid

C14H28N4O2 — CID 174209258

IUPAC2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C14H28N4O2/c1-2-3-4-13(14(19)20)18-11-9-16-7-5-15-6-8-17-10-12-18/h2,13,15-17H,1,3-12H2,(H,19,20)
InChIKeyGEGBYJKEHRGDSR-UHFFFAOYSA-N
MW284.40 g/mol
LogP-0.51
Rot. Bonds5

About 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid

2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid (PubChem CID 174209258) has the molecular formula C14H28N4O2 and a molecular weight of 284.40 g/mol. Its IUPAC name is 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid.

Molecular Properties

Compound Name2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
PubChem CID174209258
Molecular FormulaC14H28N4O2
Molecular Weight284.40 g/mol
Exact Mass284.22
IUPAC Name2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid
SMILESC=CCCC(C(=O)O)N1CCNCCNCCNCC1
InChIInChI=1S/C14H28N4O2/c1-2-3-4-13(14(19)20)18-11-9-16-7-5-15-6-8-17-10-12-18/h2,13,15-17H,1,3-12H2,(H,19,20)
InChIKeyGEGBYJKEHRGDSR-UHFFFAOYSA-N
XLogP-0.51
TPSA76.63 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[7-(1-carboxy-3-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]-4-hydroxybutanoic acid;gadolinium
CID 175945589
2-[4-(1-carboxy-2-hydroxyethyl)-1,4,7,10-tetrazacyclododec-1-yl]-3-hydroxypropanoic acid
CID 57254174
piperazine;2-piperazin-1-ylhexanedioic acid
CID 157149096
(2R)-2-piperazin-1-ylbutanoic acid
CID 7200835
4-phenyl-2-(1,4,7,10-tetrazacyclododec-1-yl)butanoic acid
CID 141113240
2-piperazin-1-ylbutanedioic acid;dihydrochloride
CID 68966423
2-piperazin-1-ylbut-3-enoic acid
CID 130492255
4-[bis(prop-2-enyl)amino]-2-piperazin-1-ylbutanamide
CID 69092579
2-(1,4-diazepan-1-yl)butanoic acid
CID 60992815
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
1-[(1R)-1-(4-bromothiophen-2-yl)pent-4-enyl]piperazine
CID 171285422

Frequently Asked Questions

What is the IUPAC name of 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid?
The IUPAC name of 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid (CID 174209258) is 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid.
What is the SMILES notation for 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid?
The canonical SMILES for 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid is C=CCCC(C(=O)O)N1CCNCCNCCNCC1.
What is the InChIKey of 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid?
The InChIKey is GEGBYJKEHRGDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N4O2/c1-2-3-4-13(14(19)20)18-11-9-16-7-5-15-6-8-17-10-12-18/h2,13,15-17H,1,3-12H2,(H,19,20).
What are the key properties of 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid?
2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid has a molecular weight of 284.40 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4,7,10-tetrazacyclododec-1-yl)hex-5-enoic acid is sourced from PubChem (CID 174209258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).