2-methylhept-2-enamide;hydrate

C8H17NO2 — CID 172812574

IUPAC2-methylhept-2-enamide;hydrate
SMILESCCCCC=C(C)C(N)=O.O
InChIInChI=1S/C8H15NO.H2O/c1-3-4-5-6-7(2)8(9)10;/h6H,3-5H2,1-2H3,(H2,9,10);1H2
InChIKeyMJHFARVJLCSXAU-UHFFFAOYSA-N
MW159.23 g/mol
LogP0.78
Rot. Bonds4

About 2-methylhept-2-enamide;hydrate

2-methylhept-2-enamide;hydrate (PubChem CID 172812574) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 2-methylhept-2-enamide;hydrate.

Molecular Properties

Compound Name2-methylhept-2-enamide;hydrate
PubChem CID172812574
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name2-methylhept-2-enamide;hydrate
SMILESCCCCC=C(C)C(N)=O.O
InChIInChI=1S/C8H15NO.H2O/c1-3-4-5-6-7(2)8(9)10;/h6H,3-5H2,1-2H3,(H2,9,10);1H2
InChIKeyMJHFARVJLCSXAU-UHFFFAOYSA-N
XLogP0.78
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2-methylhexadec-2-enamide
CID 87240184
2-methylnonacos-2-enamide
CID 141002865
N-ethylethanamine;2-methylhept-2-enamide
CID 139534833
2-methylhept-2-enamide;oxolane
CID 174959679
2-methylhex-2-enamide;hydrochloride
CID 141109029
6-amino-2-methylhex-2-enamide
CID 54113800
2-methylhex-2-enamide;propan-1-amine
CID 174435970
11-hydroxy-2-methylundec-2-enamide
CID 141296717
(E)-2-methyl-8-propan-2-ylicos-2-enamide
CID 140652881
N,N-dimethyldodecan-1-amine;2-methylhex-2-enamide
CID 173350322
2-methylpent-2-enamide
CID 66895957
N,N-dimethyldodecan-1-amine;2-methylhex-2-enamide;hydrobromide
CID 173350298

Frequently Asked Questions

What is the IUPAC name of 2-methylhept-2-enamide;hydrate?
The IUPAC name of 2-methylhept-2-enamide;hydrate (CID 172812574) is 2-methylhept-2-enamide;hydrate.
What is the SMILES notation for 2-methylhept-2-enamide;hydrate?
The canonical SMILES for 2-methylhept-2-enamide;hydrate is CCCCC=C(C)C(N)=O.O.
What is the InChIKey of 2-methylhept-2-enamide;hydrate?
The InChIKey is MJHFARVJLCSXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.H2O/c1-3-4-5-6-7(2)8(9)10;/h6H,3-5H2,1-2H3,(H2,9,10);1H2.
What are the key properties of 2-methylhept-2-enamide;hydrate?
2-methylhept-2-enamide;hydrate has a molecular weight of 159.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-2-enamide;hydrate is sourced from PubChem (CID 172812574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).