2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate

C34H38O2 — CID 88904860

IUPAC2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate
SMILESC=C(CCC(=O)OC(C)(C)C12CC3CC4CC(C1)C2(C4)C3)Cc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C34H38O2/c1-22(12-23-9-10-28-16-26-6-4-5-7-27(26)17-29(28)14-23)8-11-31(35)36-32(2,3)34-20-25-13-24-15-30(21-34)33(34,18-24)19-25/h4-7,9-10,14,16-17,24-25,30H,1,8,11-13,15,18-21H2,2-3H3
InChIKeyFAVXUKNFMGOFDA-UHFFFAOYSA-N
MW478.68 g/mol
LogP8.41
Rot. Bonds7

About 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate

2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate (PubChem CID 88904860) has the molecular formula C34H38O2 and a molecular weight of 478.68 g/mol. Its IUPAC name is 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate.

Molecular Properties

Compound Name2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate
PubChem CID88904860
Molecular FormulaC34H38O2
Molecular Weight478.68 g/mol
Exact Mass478.29
IUPAC Name2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate
SMILESC=C(CCC(=O)OC(C)(C)C12CC3CC4CC(C1)C2(C4)C3)Cc1ccc2cc3ccccc3cc2c1
InChIInChI=1S/C34H38O2/c1-22(12-23-9-10-28-16-26-6-4-5-7-27(26)17-29(28)14-23)8-11-31(35)36-32(2,3)34-20-25-13-24-15-30(21-34)33(34,18-24)19-25/h4-7,9-10,14,16-17,24-25,30H,1,8,11-13,15,18-21H2,2-3H3
InChIKeyFAVXUKNFMGOFDA-UHFFFAOYSA-N
XLogP8.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate?
The IUPAC name of 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate (CID 88904860) is 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate.
What is the SMILES notation for 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate?
The canonical SMILES for 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate is C=C(CCC(=O)OC(C)(C)C12CC3CC4CC(C1)C2(C4)C3)Cc1ccc2cc3ccccc3cc2c1.
What is the InChIKey of 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate?
The InChIKey is FAVXUKNFMGOFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O2/c1-22(12-23-9-10-28-16-26-6-4-5-7-27(26)17-29(28)14-23)8-11-31(35)36-32(2,3)34-20-25-13-24-15-30(21-34)33(34,18-24)19-25/h4-7,9-10,14,16-17,24-25,30H,1,8,11-13,15,18-21H2,2-3H3.
What are the key properties of 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate?
2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate has a molecular weight of 478.68 g/mol, XLogP of 8.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tetracyclo[5.3.1.03,9.05,9]undecanyl)propan-2-yl 4-(anthracen-2-ylmethyl)pent-4-enoate is sourced from PubChem (CID 88904860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).