6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol

C35H58O5 — CID 158305434

IUPAC6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol
SMILESCOc1cccc(CCCCC(C)(C)C(O)C(C)C)c1.COc1cccc(COCCC(C)(C)C(O)C(C)C)c1
InChIInChI=1S/C18H30O2.C17H28O3/c1-14(2)17(19)18(3,4)12-7-6-9-15-10-8-11-16(13-15)20-5;1-13(2)16(18)17(3,4)9-10-20-12-14-7-6-8-15(11-14)19-5/h8,10-11,13-14,17,19H,6-7,9,12H2,1-5H3;6-8,11,13,16,18H,9-10,12H2,1-5H3
InChIKeyGNAHWMXZSFTVCG-UHFFFAOYSA-N
MW558.84 g/mol
LogP8.10
Rot. Bonds16

About 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol

6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol (PubChem CID 158305434) has the molecular formula C35H58O5 and a molecular weight of 558.84 g/mol. Its IUPAC name is 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol.

Molecular Properties

Compound Name6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol
PubChem CID158305434
Molecular FormulaC35H58O5
Molecular Weight558.84 g/mol
Exact Mass558.43
IUPAC Name6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol
SMILESCOc1cccc(CCCCC(C)(C)C(O)C(C)C)c1.COc1cccc(COCCC(C)(C)C(O)C(C)C)c1
InChIInChI=1S/C18H30O2.C17H28O3/c1-14(2)17(19)18(3,4)12-7-6-9-15-10-8-11-16(13-15)20-5;1-13(2)16(18)17(3,4)9-10-20-12-14-7-6-8-15(11-14)19-5/h8,10-11,13-14,17,19H,6-7,9,12H2,1-5H3;6-8,11,13,16,18H,9-10,12H2,1-5H3
InChIKeyGNAHWMXZSFTVCG-UHFFFAOYSA-N
XLogP8.10
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.84
LogP ≤ 58.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol with MolForge

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Related Compounds

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CID 62565553
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Frequently Asked Questions

What is the IUPAC name of 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol?
The IUPAC name of 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol (CID 158305434) is 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol.
What is the SMILES notation for 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol?
The canonical SMILES for 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol is COc1cccc(CCCCC(C)(C)C(O)C(C)C)c1.COc1cccc(COCCC(C)(C)C(O)C(C)C)c1.
What is the InChIKey of 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol?
The InChIKey is GNAHWMXZSFTVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C17H28O3/c1-14(2)17(19)18(3,4)12-7-6-9-15-10-8-11-16(13-15)20-5;1-13(2)16(18)17(3,4)9-10-20-12-14-7-6-8-15(11-14)19-5/h8,10-11,13-14,17,19H,6-7,9,12H2,1-5H3;6-8,11,13,16,18H,9-10,12H2,1-5H3.
What are the key properties of 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol?
6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol has a molecular weight of 558.84 g/mol, XLogP of 8.10, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methoxyphenyl)methoxy]-2,4,4-trimethylhexan-3-ol;8-(3-methoxyphenyl)-2,4,4-trimethyloctan-3-ol is sourced from PubChem (CID 158305434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).