2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate

C39H40O8 — CID 155643739

IUPAC2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC12C3=C(C=CCC=C3)C(CCC(=O)OCCOC(=O)C(=C)C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C39H40O8/c1-26(2)36(42)46-24-22-44-34(40)18-20-38-28-12-6-5-7-13-29(28)39(32-16-10-8-14-30(32)38,33-17-11-9-15-31(33)38)21-19-35(41)45-23-25-47-37(43)27(3)4/h6-17H,1,3,5,18-25H2,2,4H3
InChIKeyXGFFPWWZBWOYJK-UHFFFAOYSA-N
MW636.74 g/mol
LogP6.28
Rot. Bonds14

About 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate

2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate (PubChem CID 155643739) has the molecular formula C39H40O8 and a molecular weight of 636.74 g/mol. Its IUPAC name is 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate
PubChem CID155643739
Molecular FormulaC39H40O8
Molecular Weight636.74 g/mol
Exact Mass636.27
IUPAC Name2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOC(=O)CCC12C3=C(C=CCC=C3)C(CCC(=O)OCCOC(=O)C(=C)C)(c3ccccc31)c1ccccc12
InChIInChI=1S/C39H40O8/c1-26(2)36(42)46-24-22-44-34(40)18-20-38-28-12-6-5-7-13-29(28)39(32-16-10-8-14-30(32)38,33-17-11-9-15-31(33)38)21-19-35(41)45-23-25-47-37(43)27(3)4/h6-17H,1,3,5,18-25H2,2,4H3
InChIKeyXGFFPWWZBWOYJK-UHFFFAOYSA-N
XLogP6.28
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.74
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

Analyze 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2-[3-(1-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155331225
2-diphenylsilyloxyethyl 2-methylprop-2-enoate
CID 174754381
2-(2-methylprop-2-enoyloxy)ethyl 4-chloro-4-oxobutanoate
CID 58942580
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
2-(2-methylprop-2-enoyloxy)ethyl 4-hydroxypent-4-enoate
CID 89274312
1-O-methyl 5-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 19981207
2-[3-[7-fluoro-11-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]indeno[1,2-b]quinoxalin-11-yl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 168800315
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
4-O-chloro 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 140816543
2-[3-[[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]disulfanyl]propanoyloxy]ethyl 2-methylprop-2-enoate
CID 155426077
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
1-O-[3-(2-methylprop-2-enoyloxy)propyl] 11-O-naphthalen-1-yl undecanedioate
CID 158120739

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate (CID 155643739) is 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOC(=O)CCC12C3=C(C=CCC=C3)C(CCC(=O)OCCOC(=O)C(=C)C)(c3ccccc31)c1ccccc12.
What is the InChIKey of 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
The InChIKey is XGFFPWWZBWOYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O8/c1-26(2)36(42)46-24-22-44-34(40)18-20-38-28-12-6-5-7-13-29(28)39(32-16-10-8-14-30(32)38,33-17-11-9-15-31(33)38)21-19-35(41)45-23-25-47-37(43)27(3)4/h6-17H,1,3,5,18-25H2,2,4H3.
What are the key properties of 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate?
2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate has a molecular weight of 636.74 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxopropyl]-1-pentacyclo[7.6.6.02,8.010,15.016,21]henicosa-2(8),3,6,10,12,14,16,18,20-nonaenyl]propanoyloxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 155643739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).