methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate

C23H31NO3 — CID 170919326

IUPACmethyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccccc1)C(=O)NC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C23H31NO3/c1-17(2)10-9-11-18(3)14-15-24-22(25)21(23(26)27-5)16-19(4)20-12-7-6-8-13-20/h6-8,10,12-14,16,21H,9,11,15H2,1-5H3,(H,24,25)/b18-14-,19-16+
InChIKeyLPQXFXSSRUWSEY-PVOXQVLESA-N
MW369.51 g/mol
LogP4.69
Rot. Bonds9

About methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate

methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate (PubChem CID 170919326) has the molecular formula C23H31NO3 and a molecular weight of 369.51 g/mol. Its IUPAC name is methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate
PubChem CID170919326
Molecular FormulaC23H31NO3
Molecular Weight369.51 g/mol
Exact Mass369.23
IUPAC Namemethyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate
SMILESCOC(=O)C(/C=C(\C)c1ccccc1)C(=O)NC/C=C(/C)CCC=C(C)C
InChIInChI=1S/C23H31NO3/c1-17(2)10-9-11-18(3)14-15-24-22(25)21(23(26)27-5)16-19(4)20-12-7-6-8-13-20/h6-8,10,12-14,16,21H,9,11,15H2,1-5H3,(H,24,25)/b18-14-,19-16+
InChIKeyLPQXFXSSRUWSEY-PVOXQVLESA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-N-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-(4-hydroxyphenyl)propanamide
CID 67134874
methyl (2R)-2-[(2Z)-3,7-dimethylocta-2,6-dienoxy]-2-phenylacetate
CID 45114266
3,7-dimethylocta-2,6-dienyl 2-oxo-2-phenylacetate
CID 140658272
methyl N-[(2E)-3,7-dimethylocta-2,6-dienyl]carbamate
CID 10656136
N-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)pyridine-3-carboxamide
CID 54306137
N-[(2Z)-3,7-dimethylocta-2,6-dienyl]acetamide
CID 14993064
N,N'-bis[(2E)-3,7-dimethylocta-2,6-dienyl]oxamide
CID 59266741
N-methyl-N-phenyl-2-[(E)-2-phenylprop-1-enyl]-N'-prop-2-ynylpropanediamide
CID 170919272
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-phenylbutane-1,3-dione
CID 10063286
N-(3,7-dimethylocta-2,6-dienyl)-2-methoxyaniline
CID 68706568
benzyl acetate;(2E)-3,7-dimethylocta-2,6-dien-1-ol
CID 67892441
N,N'-bis(3,7-dimethylocta-2,6-dienyl)but-2-enediamide
CID 71441350

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate?
The IUPAC name of methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate (CID 170919326) is methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate.
What is the SMILES notation for methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate?
The canonical SMILES for methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate is COC(=O)C(/C=C(\C)c1ccccc1)C(=O)NC/C=C(/C)CCC=C(C)C.
What is the InChIKey of methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate?
The InChIKey is LPQXFXSSRUWSEY-PVOXQVLESA-N. The full InChI is InChI=1S/C23H31NO3/c1-17(2)10-9-11-18(3)14-15-24-22(25)21(23(26)27-5)16-19(4)20-12-7-6-8-13-20/h6-8,10,12-14,16,21H,9,11,15H2,1-5H3,(H,24,25)/b18-14-,19-16+.
What are the key properties of methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate?
methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate has a molecular weight of 369.51 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[[(2Z)-3,7-dimethylocta-2,6-dienyl]carbamoyl]-4-phenylpent-3-enoate is sourced from PubChem (CID 170919326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).