4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate

C30H52N2O3 — CID 123446432

IUPAC4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate
SMILESC=CC1CC1(C)/N=C(\C)C1CCCN1C(=O)C(C(C)CCC(=O)OCCCC(C)CC)C(C)(C)C
InChIInChI=1S/C30H52N2O3/c1-10-21(3)14-13-19-35-26(33)17-16-22(4)27(29(6,7)8)28(34)32-18-12-15-25(32)23(5)31-30(9)20-24(30)11-2/h11,21-22,24-25,27H,2,10,12-20H2,1,3-9H3/b31-23+
InChIKeyURNZHADJIHYXLD-UQRQXUALSA-N
MW488.76 g/mol
LogP6.85
Rot. Bonds13

About 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate

4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate (PubChem CID 123446432) has the molecular formula C30H52N2O3 and a molecular weight of 488.76 g/mol. Its IUPAC name is 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate.

Molecular Properties

Compound Name4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate
PubChem CID123446432
Molecular FormulaC30H52N2O3
Molecular Weight488.76 g/mol
Exact Mass488.40
IUPAC Name4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate
SMILESC=CC1CC1(C)/N=C(\C)C1CCCN1C(=O)C(C(C)CCC(=O)OCCCC(C)CC)C(C)(C)C
InChIInChI=1S/C30H52N2O3/c1-10-21(3)14-13-19-35-26(33)17-16-22(4)27(29(6,7)8)28(34)32-18-12-15-25(32)23(5)31-30(9)20-24(30)11-2/h11,21-22,24-25,27H,2,10,12-20H2,1,3-9H3/b31-23+
InChIKeyURNZHADJIHYXLD-UQRQXUALSA-N
XLogP6.85
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Hex-4-enyl 6-[2-[3-(2-ethenyl-1-methylcyclopropyl)propyl]pyrrolidine-1-carbonyl]-7,7-dimethyloctanoate
CID 123777186

Frequently Asked Questions

What is the IUPAC name of 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate?
The IUPAC name of 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate (CID 123446432) is 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate.
What is the SMILES notation for 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate?
The canonical SMILES for 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate is C=CC1CC1(C)/N=C(\C)C1CCCN1C(=O)C(C(C)CCC(=O)OCCCC(C)CC)C(C)(C)C.
What is the InChIKey of 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate?
The InChIKey is URNZHADJIHYXLD-UQRQXUALSA-N. The full InChI is InChI=1S/C30H52N2O3/c1-10-21(3)14-13-19-35-26(33)17-16-22(4)27(29(6,7)8)28(34)32-18-12-15-25(32)23(5)31-30(9)20-24(30)11-2/h11,21-22,24-25,27H,2,10,12-20H2,1,3-9H3/b31-23+.
What are the key properties of 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate?
4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate has a molecular weight of 488.76 g/mol, XLogP of 6.85, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylhexyl 5-[2-[N-(2-ethenyl-1-methylcyclopropyl)-C-methylcarbonimidoyl]pyrrolidine-1-carbonyl]-4,6,6-trimethylheptanoate is sourced from PubChem (CID 123446432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).