2-[(prop-2-enoylamino)methyl]hexanoic acid

C10H17NO3 — CID 87770589

IUPAC2-[(prop-2-enoylamino)methyl]hexanoic acid
SMILESC=CC(=O)NCC(CCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-6-8(10(13)14)7-11-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyUSKUDYLMQZRCDH-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.18
Rot. Bonds7

About 2-[(prop-2-enoylamino)methyl]hexanoic acid

2-[(prop-2-enoylamino)methyl]hexanoic acid (PubChem CID 87770589) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-[(prop-2-enoylamino)methyl]hexanoic acid.

Molecular Properties

Compound Name2-[(prop-2-enoylamino)methyl]hexanoic acid
PubChem CID87770589
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2-[(prop-2-enoylamino)methyl]hexanoic acid
SMILESC=CC(=O)NCC(CCCC)C(=O)O
InChIInChI=1S/C10H17NO3/c1-3-5-6-8(10(13)14)7-11-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12)(H,13,14)
InChIKeyUSKUDYLMQZRCDH-UHFFFAOYSA-N
XLogP1.18
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(prop-2-enoylamino)methyl]hexanoic acid?
The IUPAC name of 2-[(prop-2-enoylamino)methyl]hexanoic acid (CID 87770589) is 2-[(prop-2-enoylamino)methyl]hexanoic acid.
What is the SMILES notation for 2-[(prop-2-enoylamino)methyl]hexanoic acid?
The canonical SMILES for 2-[(prop-2-enoylamino)methyl]hexanoic acid is C=CC(=O)NCC(CCCC)C(=O)O.
What is the InChIKey of 2-[(prop-2-enoylamino)methyl]hexanoic acid?
The InChIKey is USKUDYLMQZRCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-5-6-8(10(13)14)7-11-9(12)4-2/h4,8H,2-3,5-7H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 2-[(prop-2-enoylamino)methyl]hexanoic acid?
2-[(prop-2-enoylamino)methyl]hexanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(prop-2-enoylamino)methyl]hexanoic acid is sourced from PubChem (CID 87770589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).