(E)-12-aminododec-9-enoic acid

C12H23NO2 — CID 134246838

IUPAC(E)-12-aminododec-9-enoic acid
SMILESNCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C12H23NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7H,1-4,6,8-11,13H2,(H,14,15)/b7-5+
InChIKeyQVPQFUMJNWRISH-FNORWQNLSA-N
MW213.32 g/mol
LogP2.71
Rot. Bonds10

About (E)-12-aminododec-9-enoic acid

(E)-12-aminododec-9-enoic acid (PubChem CID 134246838) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (E)-12-aminododec-9-enoic acid.

Molecular Properties

Compound Name(E)-12-aminododec-9-enoic acid
PubChem CID134246838
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(E)-12-aminododec-9-enoic acid
SMILESNCC/C=C/CCCCCCCC(=O)O
InChIInChI=1S/C12H23NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7H,1-4,6,8-11,13H2,(H,14,15)/b7-5+
InChIKeyQVPQFUMJNWRISH-FNORWQNLSA-N
XLogP2.71
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-16-aminohexadec-9-enoic acid
CID 87215029
(Z)-16-aminohexadec-11-enoic acid
CID 89054374
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353
nonatriaconta-9,30-dienedioic acid
CID 151730999
tetradec-6-enedioic acid
CID 151545129
(Z)-dodec-5-enedioic acid
CID 86751837
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
bis(octadec-9-enoic acid);propane-1,3-diamine
CID 173374697
dodecan-1-amine;octadec-9-enoic acid
CID 71446756

Frequently Asked Questions

What is the IUPAC name of (E)-12-aminododec-9-enoic acid?
The IUPAC name of (E)-12-aminododec-9-enoic acid (CID 134246838) is (E)-12-aminododec-9-enoic acid.
What is the SMILES notation for (E)-12-aminododec-9-enoic acid?
The canonical SMILES for (E)-12-aminododec-9-enoic acid is NCC/C=C/CCCCCCCC(=O)O.
What is the InChIKey of (E)-12-aminododec-9-enoic acid?
The InChIKey is QVPQFUMJNWRISH-FNORWQNLSA-N. The full InChI is InChI=1S/C12H23NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h5,7H,1-4,6,8-11,13H2,(H,14,15)/b7-5+.
What are the key properties of (E)-12-aminododec-9-enoic acid?
(E)-12-aminododec-9-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.71, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-aminododec-9-enoic acid is sourced from PubChem (CID 134246838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).