3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate

C45H65NO8 — CID 163607935

IUPAC3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCC)cc2)cc(CCCOC(=O)C(=C)C)c1OCC1COC2(CC(C)(C)NC(C)(C)C2)OC1
InChIInChI=1S/C45H65NO8/c1-10-11-12-13-22-49-39-20-18-35(19-21-39)38-25-36(16-14-23-50-41(47)32(2)3)40(37(26-38)17-15-24-51-42(48)33(4)5)52-27-34-28-53-45(54-29-34)30-43(6,7)46-44(8,9)31-45/h18-21,25-26,34,46H,2,4,10-17,22-24,27-31H2,1,3,5-9H3
InChIKeyHDJZNXOJRQZJOE-UHFFFAOYSA-N
MW748.01 g/mol
LogP9.10
Rot. Bonds20

About 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate

3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate (PubChem CID 163607935) has the molecular formula C45H65NO8 and a molecular weight of 748.01 g/mol. Its IUPAC name is 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
PubChem CID163607935
Molecular FormulaC45H65NO8
Molecular Weight748.01 g/mol
Exact Mass747.47
IUPAC Name3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCC)cc2)cc(CCCOC(=O)C(=C)C)c1OCC1COC2(CC(C)(C)NC(C)(C)C2)OC1
InChIInChI=1S/C45H65NO8/c1-10-11-12-13-22-49-39-20-18-35(19-21-39)38-25-36(16-14-23-50-41(47)32(2)3)40(37(26-38)17-15-24-51-42(48)33(4)5)52-27-34-28-53-45(54-29-34)30-43(6,7)46-44(8,9)31-45/h18-21,25-26,34,46H,2,4,10-17,22-24,27-31H2,1,3,5-9H3
InChIKeyHDJZNXOJRQZJOE-UHFFFAOYSA-N
XLogP9.10
TPSA101.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.01
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate (CID 163607935) is 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(OCCCCCC)cc2)cc(CCCOC(=O)C(=C)C)c1OCC1COC2(CC(C)(C)NC(C)(C)C2)OC1.
What is the InChIKey of 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is HDJZNXOJRQZJOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H65NO8/c1-10-11-12-13-22-49-39-20-18-35(19-21-39)38-25-36(16-14-23-50-41(47)32(2)3)40(37(26-38)17-15-24-51-42(48)33(4)5)52-27-34-28-53-45(54-29-34)30-43(6,7)46-44(8,9)31-45/h18-21,25-26,34,46H,2,4,10-17,22-24,27-31H2,1,3,5-9H3.
What are the key properties of 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate?
3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 748.01 g/mol, XLogP of 9.10, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-hexoxyphenyl)-3-[3-(2-methylprop-2-enoyloxy)propyl]-2-[(8,8,10,10-tetramethyl-1,5-dioxa-9-azaspiro[5.5]undecan-3-yl)methoxy]phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 163607935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).