N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide

C23H31NO5 — CID 163529812

IUPACN-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide
SMILESCCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC=O)oc1=O
InChIInChI=1S/C23H31NO5/c1-4-5-7-10-17(2)12-13-18(3)22(27)21-20(26)15-19(29-23(21)28)11-8-6-9-14-24-16-25/h9,12-16,26H,4-8,10-11H2,1-3H3,(H,24,25)/b14-9+,17-12+,18-13+
InChIKeyDRYRTAXLQGCQQI-JNFDMQKLSA-N
MW401.50 g/mol
LogP4.58
Rot. Bonds13

About N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide

N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide (PubChem CID 163529812) has the molecular formula C23H31NO5 and a molecular weight of 401.50 g/mol. Its IUPAC name is N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide.

Molecular Properties

Compound NameN-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide
PubChem CID163529812
Molecular FormulaC23H31NO5
Molecular Weight401.50 g/mol
Exact Mass401.22
IUPAC NameN-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide
SMILESCCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC=O)oc1=O
InChIInChI=1S/C23H31NO5/c1-4-5-7-10-17(2)12-13-18(3)22(27)21-20(26)15-19(29-23(21)28)11-8-6-9-14-24-16-25/h9,12-16,26H,4-8,10-11H2,1-3H3,(H,24,25)/b14-9+,17-12+,18-13+
InChIKeyDRYRTAXLQGCQQI-JNFDMQKLSA-N
XLogP4.58
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.50
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide 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

methyl (E)-7-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-3-enoate
CID 149457461
3-hexanoyl-4-hydroxy-6-pentylpyran-2-one
CID 54707176
6-heptyl-4-hydroxy-3-octanoylpyran-2-one
CID 54678949
4-hydroxy-3-pentanoyl-6-pentylpyran-2-one
CID 54736060
(E)-6-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hept-2-enoic acid
CID 135480126
methyl N-[(E,5S)-5-[4-hydroxy-6-oxo-5-[(2E,4Z)-10,10,10-trifluoro-2,5-dimethyldeca-2,4-dienoyl]pyran-2-yl]hex-1-enyl]carbamate
CID 162592576
sodium;3-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-2-oxo-6-[(E)-5-(trideuteriomethoxycarbonylamino)pent-4-enyl]pyran-4-olate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylnona-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[(2E,4E)-2,5-dimethylocta-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-4-methyl-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]hex-1-enyl]carbamate;trideuteriomethyl N-[(E)-5-[5-[3-[2-(4-fluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
CID 160913568
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
methyl N-[(E)-5-[5-[3-[2-(3,4-difluorophenoxy)-1,3-thiazol-5-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
CID 158920372
N-[(E)-oct-1-enyl]formamide
CID 87382221
methyl N-[(E)-5-[5-[(E)-3-[3-chloro-5-(3,4-difluorophenoxy)thiophen-2-yl]-2-methylprop-2-enoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]carbamate
CID 177166307
3,6-dihexyl-4-hydroxypyran-2-one
CID 54690712

Frequently Asked Questions

What is the IUPAC name of N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide?
The IUPAC name of N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide (CID 163529812) is N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide.
What is the SMILES notation for N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide?
The canonical SMILES for N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide is CCCCC/C(C)=C/C=C(\C)C(=O)c1c(O)cc(CCC/C=C/NC=O)oc1=O.
What is the InChIKey of N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide?
The InChIKey is DRYRTAXLQGCQQI-JNFDMQKLSA-N. The full InChI is InChI=1S/C23H31NO5/c1-4-5-7-10-17(2)12-13-18(3)22(27)21-20(26)15-19(29-23(21)28)11-8-6-9-14-24-16-25/h9,12-16,26H,4-8,10-11H2,1-3H3,(H,24,25)/b14-9+,17-12+,18-13+.
What are the key properties of N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide?
N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide has a molecular weight of 401.50 g/mol, XLogP of 4.58, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-5-[5-[(2E,4E)-2,5-dimethyldeca-2,4-dienoyl]-4-hydroxy-6-oxopyran-2-yl]pent-1-enyl]formamide is sourced from PubChem (CID 163529812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).