6-carbamoylhept-6-enoic acid

C8H13NO3 — CID 172557406

IUPAC6-carbamoylhept-6-enoic acid
SMILESC=C(CCCCC(=O)O)C(N)=O
InChIInChI=1S/C8H13NO3/c1-6(8(9)12)4-2-3-5-7(10)11/h1-5H2,(H2,9,12)(H,10,11)
InChIKeyHAUSFDJOKXZFRN-UHFFFAOYSA-N
MW171.20 g/mol
LogP0.67
Rot. Bonds6

About 6-carbamoylhept-6-enoic acid

6-carbamoylhept-6-enoic acid (PubChem CID 172557406) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 6-carbamoylhept-6-enoic acid.

Molecular Properties

Compound Name6-carbamoylhept-6-enoic acid
PubChem CID172557406
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name6-carbamoylhept-6-enoic acid
SMILESC=C(CCCCC(=O)O)C(N)=O
InChIInChI=1S/C8H13NO3/c1-6(8(9)12)4-2-3-5-7(10)11/h1-5H2,(H2,9,12)(H,10,11)
InChIKeyHAUSFDJOKXZFRN-UHFFFAOYSA-N
XLogP0.67
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.67
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

2,13-dimethylidenetetradecanediamide
CID 87303548
2,9-dimethylidenedecanediamide
CID 22052797
6-amino-2-methylidenehexanamide
CID 90258126
2-methylidenehexanediamide
CID 22482529
hexadecanoic acid;2-methylidenebutanamide
CID 175059010
2-methylidenetridecanamide
CID 22648504
2-methylidenepentadecanamide
CID 57359889
5-chloro-2-methylidenepentanamide
CID 87433992
ethene;hexanedioic acid
CID 173462672
24-amino-24-oxotetracosanoic acid
CID 139682769
11-hydroxydodec-11-enoic acid
CID 23566131
34-amino-34-oxotetratriacontanoic acid
CID 139682719

Frequently Asked Questions

What is the IUPAC name of 6-carbamoylhept-6-enoic acid?
The IUPAC name of 6-carbamoylhept-6-enoic acid (CID 172557406) is 6-carbamoylhept-6-enoic acid.
What is the SMILES notation for 6-carbamoylhept-6-enoic acid?
The canonical SMILES for 6-carbamoylhept-6-enoic acid is C=C(CCCCC(=O)O)C(N)=O.
What is the InChIKey of 6-carbamoylhept-6-enoic acid?
The InChIKey is HAUSFDJOKXZFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-6(8(9)12)4-2-3-5-7(10)11/h1-5H2,(H2,9,12)(H,10,11).
What are the key properties of 6-carbamoylhept-6-enoic acid?
6-carbamoylhept-6-enoic acid has a molecular weight of 171.20 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamoylhept-6-enoic acid is sourced from PubChem (CID 172557406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).