14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid

C20H34N2O2 — CID 122553591

IUPAC14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid
SMILESC#CCCCC1(CCCCCCCCCCCCCC(=O)O)N=N1
InChIInChI=1S/C20H34N2O2/c1-2-3-14-17-20(21-22-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19(23)24/h1H,3-18H2,(H,23,24)
InChIKeyBEELSDTWUOBFQJ-UHFFFAOYSA-N
MW334.50 g/mol
LogP6.11
Rot. Bonds17

About 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid

14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid (PubChem CID 122553591) has the molecular formula C20H34N2O2 and a molecular weight of 334.50 g/mol. Its IUPAC name is 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid.

Molecular Properties

Compound Name14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid
PubChem CID122553591
Molecular FormulaC20H34N2O2
Molecular Weight334.50 g/mol
Exact Mass334.26
IUPAC Name14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid
SMILESC#CCCCC1(CCCCCCCCCCCCCC(=O)O)N=N1
InChIInChI=1S/C20H34N2O2/c1-2-3-14-17-20(21-22-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19(23)24/h1H,3-18H2,(H,23,24)
InChIKeyBEELSDTWUOBFQJ-UHFFFAOYSA-N
XLogP6.11
TPSA62.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-hex-5-ynyldiazirin-3-yl)propanoic acid
CID 138805624
heptadec-16-ynoic acid
CID 5312626
4-(3-nonyldiazirin-3-yl)butanoic acid
CID 171522865
6-(hex-5-ynylamino)hexanoic acid
CID 106212008
heptanedioic acid;2-hydroxyacetic acid
CID 162181382
[(3S,6R)-3,4,5-trihydroxy-6-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 9-(3-pent-4-ynyldiazirin-3-yl)nonanoate
CID 155933549
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511

Frequently Asked Questions

What is the IUPAC name of 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid?
The IUPAC name of 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid (CID 122553591) is 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid.
What is the SMILES notation for 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid?
The canonical SMILES for 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid is C#CCCCC1(CCCCCCCCCCCCCC(=O)O)N=N1.
What is the InChIKey of 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid?
The InChIKey is BEELSDTWUOBFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O2/c1-2-3-14-17-20(21-22-20)18-15-12-10-8-6-4-5-7-9-11-13-16-19(23)24/h1H,3-18H2,(H,23,24).
What are the key properties of 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid?
14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid has a molecular weight of 334.50 g/mol, XLogP of 6.11, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-pent-4-ynyldiazirin-3-yl)tetradecanoic acid is sourced from PubChem (CID 122553591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).