(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate

C60H111NO8 — CID 170975829

IUPAC(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
SMILESC=CC(=O)O[C@H]1C[C@@H](C(=O)OCCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC)N(CCCCCCC(C)(C)C(=O)OC(CCCCCC)CCCCCCCC)C1
InChIInChI=1S/C60H111NO8/c1-10-15-19-23-26-34-42-51(41-33-22-18-13-4)68-57(64)59(6,7)45-37-29-31-39-47-61-50-53(67-55(62)14-5)49-54(61)56(63)66-48-40-32-30-38-46-60(8,9)58(65)69-52(43-35-27-24-20-16-11-2)44-36-28-25-21-17-12-3/h14,51-54H,5,10-13,15-50H2,1-4,6-9H3/t51?,53-,54-/m0/s1
InChIKeyJWARLHFMDNXNJB-UFYWRQGASA-N
MW974.55 g/mol
LogP16.70
Rot. Bonds47

About (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate

(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate (PubChem CID 170975829) has the molecular formula C60H111NO8 and a molecular weight of 974.55 g/mol. Its IUPAC name is (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
PubChem CID170975829
Molecular FormulaC60H111NO8
Molecular Weight974.55 g/mol
Exact Mass973.83
IUPAC Name(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
SMILESC=CC(=O)O[C@H]1C[C@@H](C(=O)OCCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC)N(CCCCCCC(C)(C)C(=O)OC(CCCCCC)CCCCCCCC)C1
InChIInChI=1S/C60H111NO8/c1-10-15-19-23-26-34-42-51(41-33-22-18-13-4)68-57(64)59(6,7)45-37-29-31-39-47-61-50-53(67-55(62)14-5)49-54(61)56(63)66-48-40-32-30-38-46-60(8,9)58(65)69-52(43-35-27-24-20-16-11-2)44-36-28-25-21-17-12-3/h14,51-54H,5,10-13,15-50H2,1-4,6-9H3/t51?,53-,54-/m0/s1
InChIKeyJWARLHFMDNXNJB-UFYWRQGASA-N
XLogP16.70
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds47
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500974.55
LogP ≤ 516.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octyl 1-(7,7-dimethyloctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate
CID 170975821
(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975825
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975966
(7,7-dimethyl-8-oxo-8-undecoxyoctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(8-oxo-8-pentadecan-7-yloxyoctyl)pyrrolidine-2-carboxylate
CID 170975991
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-[5,5-dimethyl-6-[methyl(tridecan-3-yl)amino]-6-oxohexyl]pyrrolidine-2-carboxylate
CID 171562624
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-4-[3-[bis(2-hydroxyethyl)amino]propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975927
[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl] (2S)-4-[3-(dimethylamino)propanoyloxy]-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]pyrrolidine-2-carboxylate
CID 170975982
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-[2-(methylamino)ethylamino]-3-oxopropanoyl]oxypyrrolidine-2-carboxylate
CID 170975897
(8-heptadecan-9-yloxy-8-oxooctyl) (2S,4S)-1-[7,7-dimethyl-8-oxo-8-(4-pentylnonoxy)octyl]-4-[3-(1,4-oxazepan-4-yl)propanoyloxy]pyrrolidine-2-carboxylate
CID 170975863
(5-heptadecan-9-yloxy-5-oxopentyl) (2S,4R)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 169203552
6-[(2S)-4-[3-(dimethylamino)propanoyloxy]-2-(8-heptadecan-9-yloxy-8-oxooctoxy)carbonylpyrrolidin-1-yl]hexanoic acid
CID 174140150
[5-(9-heptadecan-9-yloxyheptadecan-9-yloxy)-5-oxopentyl] (2S,4S)-4-[3-(dimethylamino)propanoyloxy]-1-(6-oxo-6-undecoxyhexyl)pyrrolidine-2-carboxylate
CID 176885092

Frequently Asked Questions

What is the IUPAC name of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
The IUPAC name of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate (CID 170975829) is (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
The canonical SMILES for (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate is C=CC(=O)O[C@H]1C[C@@H](C(=O)OCCCCCCC(C)(C)C(=O)OC(CCCCCCCC)CCCCCCCC)N(CCCCCCC(C)(C)C(=O)OC(CCCCCC)CCCCCCCC)C1.
What is the InChIKey of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
The InChIKey is JWARLHFMDNXNJB-UFYWRQGASA-N. The full InChI is InChI=1S/C60H111NO8/c1-10-15-19-23-26-34-42-51(41-33-22-18-13-4)68-57(64)59(6,7)45-37-29-31-39-47-61-50-53(67-55(62)14-5)49-54(61)56(63)66-48-40-32-30-38-46-60(8,9)58(65)69-52(43-35-27-24-20-16-11-2)44-36-28-25-21-17-12-3/h14,51-54H,5,10-13,15-50H2,1-4,6-9H3/t51?,53-,54-/m0/s1.
What are the key properties of (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate?
(8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate has a molecular weight of 974.55 g/mol, XLogP of 16.70, 47 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (8-heptadecan-9-yloxy-7,7-dimethyl-8-oxooctyl) (2S,4S)-1-(7,7-dimethyl-8-oxo-8-pentadecan-7-yloxyoctyl)-4-prop-2-enoyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 170975829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).