hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate

C30H51NO3 — CID 123777186

IUPAChex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
SMILESC=CC1CC1(C)CCCC1CCCN1C(=O)C(CCCCC(=O)OCCCC=CC)C(C)(C)C
InChIInChI=1S/C30H51NO3/c1-7-9-10-13-22-34-27(32)19-12-11-18-26(29(3,4)5)28(33)31-21-15-17-25(31)16-14-20-30(6)23-24(30)8-2/h7-9,24-26H,2,10-23H2,1,3-6H3
InChIKeyDRBOVNNYYQLNKS-UHFFFAOYSA-N
MW473.74 g/mol
LogP7.48
Rot. Bonds15

About hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate

hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate (PubChem CID 123777186) has the molecular formula C30H51NO3 and a molecular weight of 473.74 g/mol. Its IUPAC name is hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate.

Molecular Properties

Compound Namehex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
PubChem CID123777186
Molecular FormulaC30H51NO3
Molecular Weight473.74 g/mol
Exact Mass473.39
IUPAC Namehex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
SMILESC=CC1CC1(C)CCCC1CCCN1C(=O)C(CCCCC(=O)OCCCC=CC)C(C)(C)C
InChIInChI=1S/C30H51NO3/c1-7-9-10-13-22-34-27(32)19-12-11-18-26(29(3,4)5)28(33)31-21-15-17-25(31)16-14-20-30(6)23-24(30)8-2/h7-9,24-26H,2,10-23H2,1,3-6H3
InChIKeyDRBOVNNYYQLNKS-UHFFFAOYSA-N
XLogP7.48
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.74
LogP ≤ 57.48
H-Bond Donors ≤ 50
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 hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate with MolForge

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Related Compounds

methyl 2-methyl-2-[(1R,4S)-4-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]cyclohex-2-en-1-yl]propanoate
CID 15429945
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
ethyl 7-[(1R,5R)-5-oct-1-enyl-2-pyrrolidin-1-ylcyclopent-2-en-1-yl]heptanoate
CID 68121789
ethyl 7-[(1R,2S)-2-oct-1-enyl-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
CID 68122193
trans-methyl (1S,2S)-2-[(Z)-9-[(2S)-2-ethenylpyrrolidin-1-yl]-9-oxonon-1-enyl]cyclopropane-1-carboxylate
CID 70326790
ethyl 7-[(1R,5R)-5-[(E)-oct-1-enyl]-2-pyrrolidin-1-ylcyclopent-2-en-1-yl]heptanoate
CID 88825258
ethyl 7-[(1R,2S)-2-[(E)-oct-1-enyl]-5-pyrrolidin-1-ylcyclopent-3-en-1-yl]heptanoate
CID 88825607
4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate
CID 123446432
1-O-[(6Z,9Z,28Z,31Z)-5-butyl-19-[3-(dimethylamino)propyl-[(24Z,27Z)-15-[3-(dimethylamino)propyl-[(10Z,13Z)-nonadeca-10,13-dienyl]amino]-9-[(3Z,6Z)-dodeca-3,6-dienyl]-2-octyltritriaconta-24,27-dienyl]amino]-4-ethyl-2-hexylheptatriaconta-6,9,28,31-tetraenyl] 19-O-(2-butyloctyl) 10-[decan-5-yl-[3-(dimethylamino)propyl]carbamoyl]nonadecanedioate
CID 134470214
1-O-[(8Z,11Z,30Z,33Z)-7-butyl-21-[3-(dimethylamino)propyl-nonylcarbamoyl]-2-hexylnonatriaconta-8,11,30,33-tetraenyl] 19-O-(2-butyloctyl) 10-[nonanoyl(3-pyrrolidin-1-ylpropyl)amino]nonadecanedioate
CID 134470445
ethyl (7Z)-1-azatricyclo[13.3.0.04,6]octadec-7-ene-4-carboxylate
CID 141120164
ethyl (7Z)-1-azatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 141124001

Frequently Asked Questions

What is the IUPAC name of hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate?
The IUPAC name of hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate (CID 123777186) is hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate.
What is the SMILES notation for hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate?
The canonical SMILES for hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate is C=CC1CC1(C)CCCC1CCCN1C(=O)C(CCCCC(=O)OCCCC=CC)C(C)(C)C.
What is the InChIKey of hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate?
The InChIKey is DRBOVNNYYQLNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51NO3/c1-7-9-10-13-22-34-27(32)19-12-11-18-26(29(3,4)5)28(33)31-21-15-17-25(31)16-14-20-30(6)23-24(30)8-2/h7-9,24-26H,2,10-23H2,1,3-6H3.
What are the key properties of hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate?
hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate has a molecular weight of 473.74 g/mol, XLogP of 7.48, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate is sourced from PubChem (CID 123777186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).