1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate

C33H42O6 — CID 163654813

IUPAC1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C33H42O6/c1-8-30(34)38-24(4)20-36-28-14-10-26(11-15-28)33(19-23(3)18-32(6,7)22-33)27-12-16-29(17-13-27)37-21-25(5)39-31(35)9-2/h8-17,23-25H,1-2,18-22H2,3-7H3
InChIKeyIPHFTBSDVHXCKU-UHFFFAOYSA-N
MW534.69 g/mol
LogP6.81
Rot. Bonds12

About 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate

1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate (PubChem CID 163654813) has the molecular formula C33H42O6 and a molecular weight of 534.69 g/mol. Its IUPAC name is 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate
PubChem CID163654813
Molecular FormulaC33H42O6
Molecular Weight534.69 g/mol
Exact Mass534.30
IUPAC Name1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)cc3)CC(C)CC(C)(C)C2)cc1
InChIInChI=1S/C33H42O6/c1-8-30(34)38-24(4)20-36-28-14-10-26(11-15-28)33(19-23(3)18-32(6,7)22-33)27-12-16-29(17-13-27)37-21-25(5)39-31(35)9-2/h8-17,23-25H,1-2,18-22H2,3-7H3
InChIKeyIPHFTBSDVHXCKU-UHFFFAOYSA-N
XLogP6.81
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate?
The IUPAC name of 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate (CID 163654813) is 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate.
What is the SMILES notation for 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate?
The canonical SMILES for 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)COc1ccc(C2(c3ccc(OCC(C)OC(=O)C=C)cc3)CC(C)CC(C)(C)C2)cc1.
What is the InChIKey of 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate?
The InChIKey is IPHFTBSDVHXCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42O6/c1-8-30(34)38-24(4)20-36-28-14-10-26(11-15-28)33(19-23(3)18-32(6,7)22-33)27-12-16-29(17-13-27)37-21-25(5)39-31(35)9-2/h8-17,23-25H,1-2,18-22H2,3-7H3.
What are the key properties of 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate?
1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate has a molecular weight of 534.69 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3,3,5-trimethyl-1-[4-(2-prop-2-enoyloxypropoxy)phenyl]cyclohexyl]phenoxy]propan-2-yl prop-2-enoate is sourced from PubChem (CID 163654813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).