3-(heptan-2-ylcarbamoyl)but-3-enoic acid

C12H21NO3 — CID 139663092

IUPAC3-(heptan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)CCCCC
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-10(3)13-12(16)9(2)8-11(14)15/h10H,2,4-8H2,1,3H3,(H,13,16)(H,14,15)
InChIKeyXMFHMYRCCPNGDO-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.10
Rot. Bonds8

About 3-(heptan-2-ylcarbamoyl)but-3-enoic acid

3-(heptan-2-ylcarbamoyl)but-3-enoic acid (PubChem CID 139663092) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 3-(heptan-2-ylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(heptan-2-ylcarbamoyl)but-3-enoic acid
PubChem CID139663092
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name3-(heptan-2-ylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NC(C)CCCCC
InChIInChI=1S/C12H21NO3/c1-4-5-6-7-10(3)13-12(16)9(2)8-11(14)15/h10H,2,4-8H2,1,3H3,(H,13,16)(H,14,15)
InChIKeyXMFHMYRCCPNGDO-UHFFFAOYSA-N
XLogP2.10
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.10
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

2-methyl-N-octan-2-ylprop-2-enamide
CID 54184108
2-methyl-N-tetradecan-2-ylprop-2-enamide
CID 91551786
5-(heptan-2-ylcarbamoylamino)hexanoic acid
CID 82848165
N-dodecan-2-ylpropanamide
CID 174988669
(Z)-N,N'-di(heptan-2-yl)but-2-enediamide
CID 87996571
N,N'-di(heptan-2-yl)-2,3-dihydroxybutanediamide
CID 21340416
1-heptan-2-yl-3-propan-2-ylurea
CID 71899821
2-methylidenebutanedioic acid;pentane-1,1-diol
CID 175282751
3-methyloctanoic acid
CID 5312327
(2R)-2-amino-N-heptan-2-ylpropanamide
CID 78972371
N-octadecan-2-ylhexadecanamide
CID 87600664
N-heptan-2-yldodecanamide
CID 3484810

Frequently Asked Questions

What is the IUPAC name of 3-(heptan-2-ylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(heptan-2-ylcarbamoyl)but-3-enoic acid (CID 139663092) is 3-(heptan-2-ylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(heptan-2-ylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(heptan-2-ylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)NC(C)CCCCC.
What is the InChIKey of 3-(heptan-2-ylcarbamoyl)but-3-enoic acid?
The InChIKey is XMFHMYRCCPNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-5-6-7-10(3)13-12(16)9(2)8-11(14)15/h10H,2,4-8H2,1,3H3,(H,13,16)(H,14,15).
What are the key properties of 3-(heptan-2-ylcarbamoyl)but-3-enoic acid?
3-(heptan-2-ylcarbamoyl)but-3-enoic acid has a molecular weight of 227.30 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(heptan-2-ylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 139663092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).