2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid

C22H43NO5 — CID 173363688

IUPAC2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)CC(N)C(O)O.O=CO
InChIInChI=1S/C21H41NO3.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)18-20(22)21(24)25;2-1-3/h9-10,20-21,24-25H,2-8,11-18,22H2,1H3;1H,(H,2,3)
InChIKeyFMKVECWEVPESDO-UHFFFAOYSA-N
MW401.59 g/mol
LogP4.32
Rot. Bonds18

About 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid

2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid (PubChem CID 173363688) has the molecular formula C22H43NO5 and a molecular weight of 401.59 g/mol. Its IUPAC name is 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid.

Molecular Properties

Compound Name2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid
PubChem CID173363688
Molecular FormulaC22H43NO5
Molecular Weight401.59 g/mol
Exact Mass401.31
IUPAC Name2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)CC(N)C(O)O.O=CO
InChIInChI=1S/C21H41NO3.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)18-20(22)21(24)25;2-1-3/h9-10,20-21,24-25H,2-8,11-18,22H2,1H3;1H,(H,2,3)
InChIKeyFMKVECWEVPESDO-UHFFFAOYSA-N
XLogP4.32
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.59
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-triacont-15-ene-8,23-dione
CID 11849500
(13Z,16Z)-3-hydroxydocosa-13,16-dien-5-one
CID 58736787
(9Z,29Z)-19-methyloctatriaconta-9,29-diene-18,21-dione
CID 87602106
(E)-nonadec-12-en-9-one
CID 15584258
pentadec-10-en-3-one
CID 175973732
formic acid;henicosane-7,12-dione
CID 175044766
(20Z,23Z)-triaconta-20,23-dien-10-one
CID 126495161
(6Z,9Z,12Z,25Z,28Z,31Z)-heptatriaconta-6,9,12,25,28,31-hexaen-19-one
CID 58205069
hexacosa-17,20-dien-9-one
CID 163047379
2-decyl-4-oxohenicos-12-enoic acid
CID 173434163
(E)-dotriacont-23-en-2-one
CID 5365248
(Z)-tetratriacont-9-enamide
CID 86624387

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid?
The IUPAC name of 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid (CID 173363688) is 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid.
What is the SMILES notation for 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid?
The canonical SMILES for 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid is CCCCCCCCC=CCCCCCCCC(=O)CC(N)C(O)O.O=CO.
What is the InChIKey of 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid?
The InChIKey is FMKVECWEVPESDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO3.CH2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(23)18-20(22)21(24)25;2-1-3/h9-10,20-21,24-25H,2-8,11-18,22H2,1H3;1H,(H,2,3).
What are the key properties of 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid?
2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid has a molecular weight of 401.59 g/mol, XLogP of 4.32, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,1-dihydroxyhenicos-12-en-4-one;formic acid is sourced from PubChem (CID 173363688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).