7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid

C21H37NO3 — CID 143416915

IUPAC7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid
SMILESC=C/C=C(\C=C/CC(O)CCCCC)CNCCCCCCC(=O)O
InChIInChI=1S/C21H37NO3/c1-3-5-8-14-20(23)15-11-13-19(12-4-2)18-22-17-10-7-6-9-16-21(24)25/h4,11-13,20,22-23H,2-3,5-10,14-18H2,1H3,(H,24,25)/b13-11-,19-12+
InChIKeyGFAQFNPOZWCNQA-MDWFKHSNSA-N
MW351.53 g/mol
LogP4.61
Rot. Bonds17

About 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid

7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid (PubChem CID 143416915) has the molecular formula C21H37NO3 and a molecular weight of 351.53 g/mol. Its IUPAC name is 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid
PubChem CID143416915
Molecular FormulaC21H37NO3
Molecular Weight351.53 g/mol
Exact Mass351.28
IUPAC Name7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid
SMILESC=C/C=C(\C=C/CC(O)CCCCC)CNCCCCCCC(=O)O
InChIInChI=1S/C21H37NO3/c1-3-5-8-14-20(23)15-11-13-19(12-4-2)18-22-17-10-7-6-9-16-21(24)25/h4,11-13,20,22-23H,2-3,5-10,14-18H2,1H3,(H,24,25)/b13-11-,19-12+
InChIKeyGFAQFNPOZWCNQA-MDWFKHSNSA-N
XLogP4.61
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.53
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
12-hydroxyicos-14-enoic acid
CID 169277255
12-hydroxyhenicos-14-enoic acid
CID 169277303
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
(Z,12R)-12-hydroxyoctadec-9-enoic acid;prop-2-enoic acid
CID 175741411
(Z,12R)-12-hydroxyoctadec-9-enoic acid;silver
CID 174840171
CID 131874957
CID 131874957
N-butylbutan-1-amine;10-hydroxyoctadecanoic acid
CID 88787428
CID 175884069
CID 175884069
(12R)-12-hydroxyoctadec-9-enoic acid;propane-1,2-diol
CID 57346745
10-hydroxytetracosa-12,15-dienoic acid
CID 169276974
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960

Frequently Asked Questions

What is the IUPAC name of 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid?
The IUPAC name of 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid (CID 143416915) is 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid.
What is the SMILES notation for 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid?
The canonical SMILES for 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid is C=C/C=C(\C=C/CC(O)CCCCC)CNCCCCCCC(=O)O.
What is the InChIKey of 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid?
The InChIKey is GFAQFNPOZWCNQA-MDWFKHSNSA-N. The full InChI is InChI=1S/C21H37NO3/c1-3-5-8-14-20(23)15-11-13-19(12-4-2)18-22-17-10-7-6-9-16-21(24)25/h4,11-13,20,22-23H,2-3,5-10,14-18H2,1H3,(H,24,25)/b13-11-,19-12+.
What are the key properties of 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid?
7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid has a molecular weight of 351.53 g/mol, XLogP of 4.61, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[(Z,2E)-6-hydroxy-2-prop-2-enylideneundec-3-enyl]amino]heptanoic acid is sourced from PubChem (CID 143416915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).