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

C29H26O4 — CID 155331225

IUPAC2-[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
SMILESC=C(C)C(=O)OCCOC(=O)CCC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C29H26O4/c1-19(2)28(31)33-18-17-32-26(30)15-16-29-23-12-6-3-9-20(23)27(21-10-4-7-13-24(21)29)22-11-5-8-14-25(22)29/h3-14,27H,1,15-18H2,2H3
InChIKeyHMBCLFNEUNRGOZ-UHFFFAOYSA-N
MW438.52 g/mol
LogP5.27
Rot. Bonds7

About 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

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 (PubChem CID 155331225) has the molecular formula C29H26O4 and a molecular weight of 438.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID155331225
Molecular FormulaC29H26O4
Molecular Weight438.52 g/mol
Exact Mass438.18
IUPAC Name2-[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
SMILESC=C(C)C(=O)OCCOC(=O)CCC12c3ccccc3C(c3ccccc31)c1ccccc12
InChIInChI=1S/C29H26O4/c1-19(2)28(31)33-18-17-32-26(30)15-16-29-23-12-6-3-9-20(23)27(21-10-4-7-13-24(21)29)22-11-5-8-14-25(22)29/h3-14,27H,1,15-18H2,2H3
InChIKeyHMBCLFNEUNRGOZ-UHFFFAOYSA-N
XLogP5.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCOC(=O)CCC12c3ccccc3C(c3ccccc31)c1ccccc12.
What is the InChIKey of 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?
The InChIKey is HMBCLFNEUNRGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26O4/c1-19(2)28(31)33-18-17-32-26(30)15-16-29-23-12-6-3-9-20(23)27(21-10-4-7-13-24(21)29)22-11-5-8-14-25(22)29/h3-14,27H,1,15-18H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 438.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155331225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).