6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid

C14H19NO4 — CID 43091711

IUPAC6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(/C=C/C(=O)NCCCCCC(=O)O)o1
InChIInChI=1S/C14H19NO4/c1-11-6-7-12(19-11)8-9-13(16)15-10-4-2-3-5-14(17)18/h6-9H,2-5,10H2,1H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyAHTNJOUVTLBBCM-CMDGGOBGSA-N
MW265.31 g/mol
LogP2.36
Rot. Bonds8

About 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid

6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid (PubChem CID 43091711) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
PubChem CID43091711
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid
SMILESCc1ccc(/C=C/C(=O)NCCCCCC(=O)O)o1
InChIInChI=1S/C14H19NO4/c1-11-6-7-12(19-11)8-9-13(16)15-10-4-2-3-5-14(17)18/h6-9H,2-5,10H2,1H3,(H,15,16)(H,17,18)/b9-8+
InChIKeyAHTNJOUVTLBBCM-CMDGGOBGSA-N
XLogP2.36
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

(E)-3-(5-methylfuran-2-yl)-N-[3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]prop-2-enamide
CID 6074056
5-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]pentanoic acid
CID 62033778
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
6-[(5-methylfuran-2-carbonyl)amino]hexanoic acid
CID 28776987
(E)-N-[2,2-dimethyl-3-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]propyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 2165350
(E)-N-(2-cyclopentylethyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 55564815
5-[3-(3-methylthiophen-2-yl)prop-2-enoylamino]pentanoic acid
CID 76931596
N-(2,3-dihydroxypropyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 77114203
(E)-N-[[1-(hydroxymethyl)cyclopentyl]methyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 115362561
(E)-N-[2-(2-methoxyphenyl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26778092
5-(5-methylfuran-2-yl)pent-4-enoic acid
CID 68523915
N-(furan-2-ylmethyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 873864

Frequently Asked Questions

What is the IUPAC name of 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid (CID 43091711) is 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid is Cc1ccc(/C=C/C(=O)NCCCCCC(=O)O)o1.
What is the InChIKey of 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid?
The InChIKey is AHTNJOUVTLBBCM-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H19NO4/c1-11-6-7-12(19-11)8-9-13(16)15-10-4-2-3-5-14(17)18/h6-9H,2-5,10H2,1H3,(H,15,16)(H,17,18)/b9-8+.
What are the key properties of 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid?
6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid has a molecular weight of 265.31 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 43091711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).