4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane

C43H58O7 — CID 169196960

IUPAC4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCC2CO2)cc1.CC(C)C(O)COC1C=CC(C(C)(C)c2ccc(O)cc2)=CC1.CC(C)C1CO1
InChIInChI=1S/C20H28O3.C18H20O3.C5H10O/c1-14(2)19(22)13-23-18-11-7-16(8-12-18)20(3,4)15-5-9-17(21)10-6-15;1-18(2,13-3-7-15(19)8-4-13)14-5-9-16(10-6-14)20-11-17-12-21-17;1-4(2)5-3-6-5/h5-11,14,18-19,21-22H,12-13H2,1-4H3;3-10,17,19H,11-12H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyVABIVGOBMBQGTB-UHFFFAOYSA-N
MW686.93 g/mol
LogP8.50
Rot. Bonds12

About 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane

4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane (PubChem CID 169196960) has the molecular formula C43H58O7 and a molecular weight of 686.93 g/mol. Its IUPAC name is 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane.

Molecular Properties

Compound Name4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane
PubChem CID169196960
Molecular FormulaC43H58O7
Molecular Weight686.93 g/mol
Exact Mass686.42
IUPAC Name4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane
SMILESCC(C)(c1ccc(O)cc1)c1ccc(OCC2CO2)cc1.CC(C)C(O)COC1C=CC(C(C)(C)c2ccc(O)cc2)=CC1.CC(C)C1CO1
InChIInChI=1S/C20H28O3.C18H20O3.C5H10O/c1-14(2)19(22)13-23-18-11-7-16(8-12-18)20(3,4)15-5-9-17(21)10-6-15;1-18(2,13-3-7-15(19)8-4-13)14-5-9-16(10-6-14)20-11-17-12-21-17;1-4(2)5-3-6-5/h5-11,14,18-19,21-22H,12-13H2,1-4H3;3-10,17,19H,11-12H2,1-2H3;4-5H,3H2,1-2H3
InChIKeyVABIVGOBMBQGTB-UHFFFAOYSA-N
XLogP8.50
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.93
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane?
The IUPAC name of 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane (CID 169196960) is 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane.
What is the SMILES notation for 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane?
The canonical SMILES for 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane is CC(C)(c1ccc(O)cc1)c1ccc(OCC2CO2)cc1.CC(C)C(O)COC1C=CC(C(C)(C)c2ccc(O)cc2)=CC1.CC(C)C1CO1.
What is the InChIKey of 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane?
The InChIKey is VABIVGOBMBQGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O3.C18H20O3.C5H10O/c1-14(2)19(22)13-23-18-11-7-16(8-12-18)20(3,4)15-5-9-17(21)10-6-15;1-18(2,13-3-7-15(19)8-4-13)14-5-9-16(10-6-14)20-11-17-12-21-17;1-4(2)5-3-6-5/h5-11,14,18-19,21-22H,12-13H2,1-4H3;3-10,17,19H,11-12H2,1-2H3;4-5H,3H2,1-2H3.
What are the key properties of 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane?
4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane has a molecular weight of 686.93 g/mol, XLogP of 8.50, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(2-hydroxy-3-methylbutoxy)cyclohexa-1,5-dien-1-yl]propan-2-yl]phenol;4-[2-[4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenol;2-propan-2-yloxirane is sourced from PubChem (CID 169196960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).