(E)-12-amino-12-oxododec-10-enoic acid

C12H21NO3 — CID 87055158

IUPAC(E)-12-amino-12-oxododec-10-enoic acid
SMILESNC(=O)/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/C12H21NO3/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H2,13,14)(H,15,16)/b9-7+
InChIKeyZFUUZCVQSMQQBH-VQHVLOKHSA-N
MW227.30 g/mol
LogP2.23
Rot. Bonds10

About (E)-12-amino-12-oxododec-10-enoic acid

(E)-12-amino-12-oxododec-10-enoic acid (PubChem CID 87055158) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (E)-12-amino-12-oxododec-10-enoic acid.

Molecular Properties

Compound Name(E)-12-amino-12-oxododec-10-enoic acid
PubChem CID87055158
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(E)-12-amino-12-oxododec-10-enoic acid
SMILESNC(=O)/C=C/CCCCCCCCC(=O)O
InChIInChI=1S/C12H21NO3/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H2,13,14)(H,15,16)/b9-7+
InChIKeyZFUUZCVQSMQQBH-VQHVLOKHSA-N
XLogP2.23
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

(Z)-undec-2-enedioic acid
CID 59435158
(E)-6-amino-6-oxohex-4-enoic acid
CID 15250668
(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
(33Z)-octatetraconta-2,33-dienedioic acid
CID 87703838
(Z)-dodec-5-enedioic acid
CID 86751837
(Z)-32-hydroxydotriacont-23-enoic acid
CID 13377993
15-hydroxypentadec-10-enoic acid
CID 165358734
(E)-octadec-4-enedioic acid
CID 166071490
(E)-pentadec-4-enedioic acid
CID 156873655

Frequently Asked Questions

What is the IUPAC name of (E)-12-amino-12-oxododec-10-enoic acid?
The IUPAC name of (E)-12-amino-12-oxododec-10-enoic acid (CID 87055158) is (E)-12-amino-12-oxododec-10-enoic acid.
What is the SMILES notation for (E)-12-amino-12-oxododec-10-enoic acid?
The canonical SMILES for (E)-12-amino-12-oxododec-10-enoic acid is NC(=O)/C=C/CCCCCCCCC(=O)O.
What is the InChIKey of (E)-12-amino-12-oxododec-10-enoic acid?
The InChIKey is ZFUUZCVQSMQQBH-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H21NO3/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H2,13,14)(H,15,16)/b9-7+.
What are the key properties of (E)-12-amino-12-oxododec-10-enoic acid?
(E)-12-amino-12-oxododec-10-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-12-amino-12-oxododec-10-enoic acid is sourced from PubChem (CID 87055158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).