[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate

C16H27NO3 — CID 134886921

IUPAC[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate
SMILESC=CCCCC(=O)OCC(NC(=O)CCC=C)C(C)C
InChIInChI=1S/C16H27NO3/c1-5-7-9-11-16(19)20-12-14(13(3)4)17-15(18)10-8-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,17,18)
InChIKeyHWYUNHGHGYHCPF-UHFFFAOYSA-N
MW281.40 g/mol
LogP2.99
Rot. Bonds11

About [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate

[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate (PubChem CID 134886921) has the molecular formula C16H27NO3 and a molecular weight of 281.40 g/mol. Its IUPAC name is [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate.

Molecular Properties

Compound Name[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate
PubChem CID134886921
Molecular FormulaC16H27NO3
Molecular Weight281.40 g/mol
Exact Mass281.20
IUPAC Name[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate
SMILESC=CCCCC(=O)OCC(NC(=O)CCC=C)C(C)C
InChIInChI=1S/C16H27NO3/c1-5-7-9-11-16(19)20-12-14(13(3)4)17-15(18)10-8-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,17,18)
InChIKeyHWYUNHGHGYHCPF-UHFFFAOYSA-N
XLogP2.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-3-methyl-2-(pent-4-enoylamino)pentyl] pent-4-enoate
CID 101078959
[(2R)-2-(pent-4-enoylamino)propyl] pent-4-enoate
CID 6709762
(2S)-2-(hex-5-enoylamino)-3-methylbutanoic acid
CID 119359893
2-methylhex-5-enyl undec-10-enoate
CID 11150207
N-[(2R)-1-aminopropan-2-yl]pent-4-enamide
CID 104872907
[(2S)-2-[(2-chloroacetyl)amino]-3-methylbutyl] 2-chloroacetate
CID 44889096
[(2S)-2-(pent-4-enoylamino)propyl] (2R)-2-methylpent-4-enoate
CID 118867085
3-(pent-4-enoylamino)butanoic acid
CID 62683470
[(2S)-2-[[(2R)-2-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] hept-6-enoate
CID 6606284
5-hydroxy-N-(1-methoxy-3-methylbutan-2-yl)pentanamide
CID 79208953
[(2S)-2-[[(2R)-2-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-oxoethyl]pent-4-enoyl]amino]-3-methylbutyl] pent-4-enoate
CID 6605939
ethyl hept-6-enoate
CID 560341

Frequently Asked Questions

What is the IUPAC name of [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate?
The IUPAC name of [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate (CID 134886921) is [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate.
What is the SMILES notation for [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate?
The canonical SMILES for [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate is C=CCCCC(=O)OCC(NC(=O)CCC=C)C(C)C.
What is the InChIKey of [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate?
The InChIKey is HWYUNHGHGYHCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO3/c1-5-7-9-11-16(19)20-12-14(13(3)4)17-15(18)10-8-6-2/h5-6,13-14H,1-2,7-12H2,3-4H3,(H,17,18).
What are the key properties of [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate?
[3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate has a molecular weight of 281.40 g/mol, XLogP of 2.99, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-2-(pent-4-enoylamino)butyl] hex-5-enoate is sourced from PubChem (CID 134886921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).