6-(prop-2-enoylamino)heptanoic acid

C10H17NO3 — CID 87307308

IUPAC6-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)NC(C)CCCCC(=O)O
InChIInChI=1S/C10H17NO3/c1-3-9(12)11-8(2)6-4-5-7-10(13)14/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14)
InChIKeyOTPRZWBBDSNJEK-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.32
Rot. Bonds7

About 6-(prop-2-enoylamino)heptanoic acid

6-(prop-2-enoylamino)heptanoic acid (PubChem CID 87307308) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 6-(prop-2-enoylamino)heptanoic acid.

Molecular Properties

Compound Name6-(prop-2-enoylamino)heptanoic acid
PubChem CID87307308
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name6-(prop-2-enoylamino)heptanoic acid
SMILESC=CC(=O)NC(C)CCCCC(=O)O
InChIInChI=1S/C10H17NO3/c1-3-9(12)11-8(2)6-4-5-7-10(13)14/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14)
InChIKeyOTPRZWBBDSNJEK-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
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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Frequently Asked Questions

What is the IUPAC name of 6-(prop-2-enoylamino)heptanoic acid?
The IUPAC name of 6-(prop-2-enoylamino)heptanoic acid (CID 87307308) is 6-(prop-2-enoylamino)heptanoic acid.
What is the SMILES notation for 6-(prop-2-enoylamino)heptanoic acid?
The canonical SMILES for 6-(prop-2-enoylamino)heptanoic acid is C=CC(=O)NC(C)CCCCC(=O)O.
What is the InChIKey of 6-(prop-2-enoylamino)heptanoic acid?
The InChIKey is OTPRZWBBDSNJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-3-9(12)11-8(2)6-4-5-7-10(13)14/h3,8H,1,4-7H2,2H3,(H,11,12)(H,13,14).
What are the key properties of 6-(prop-2-enoylamino)heptanoic acid?
6-(prop-2-enoylamino)heptanoic acid has a molecular weight of 199.25 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-enoylamino)heptanoic acid is sourced from PubChem (CID 87307308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).