2-(3,4-diethoxyphenyl)heptan-2-ol

C17H28O3 — CID 80557836

IUPAC2-(3,4-diethoxyphenyl)heptan-2-ol
SMILESCCCCCC(C)(O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H28O3/c1-5-8-9-12-17(4,18)14-10-11-15(19-6-2)16(13-14)20-7-3/h10-11,13,18H,5-9,12H2,1-4H3
InChIKeyGSUFMYHBABGXMS-UHFFFAOYSA-N
MW280.41 g/mol
LogP4.27
Rot. Bonds9

About 2-(3,4-diethoxyphenyl)heptan-2-ol

2-(3,4-diethoxyphenyl)heptan-2-ol (PubChem CID 80557836) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-(3,4-diethoxyphenyl)heptan-2-ol.

Molecular Properties

Compound Name2-(3,4-diethoxyphenyl)heptan-2-ol
PubChem CID80557836
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name2-(3,4-diethoxyphenyl)heptan-2-ol
SMILESCCCCCC(C)(O)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C17H28O3/c1-5-8-9-12-17(4,18)14-10-11-15(19-6-2)16(13-14)20-7-3/h10-11,13,18H,5-9,12H2,1-4H3
InChIKeyGSUFMYHBABGXMS-UHFFFAOYSA-N
XLogP4.27
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 116861567
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CID 83075318
2-(3,4-difluorophenyl)heptan-2-ol
CID 80557714
1-amino-2-(3-ethoxy-4-methoxyphenyl)propan-2-ol
CID 19358537
2-(4-methylphenyl)octan-2-ol
CID 65144778
4-(4-chloro-2-methylbutan-2-yl)-1,2-diethoxybenzene
CID 79838006
2-(2,3-dihydro-1H-inden-5-yl)heptan-2-ol
CID 114194197
2-(3,4-diethoxyphenyl)-2-methylpropan-1-amine
CID 81020856
2-quinolin-6-ylheptan-2-ol
CID 81215851
(2R)-2-(4-methoxy-3-methylphenyl)pentan-2-ol
CID 97294322
2-(3-bromophenyl)nonan-2-ol
CID 65144812

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-diethoxyphenyl)heptan-2-ol?
The IUPAC name of 2-(3,4-diethoxyphenyl)heptan-2-ol (CID 80557836) is 2-(3,4-diethoxyphenyl)heptan-2-ol.
What is the SMILES notation for 2-(3,4-diethoxyphenyl)heptan-2-ol?
The canonical SMILES for 2-(3,4-diethoxyphenyl)heptan-2-ol is CCCCCC(C)(O)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 2-(3,4-diethoxyphenyl)heptan-2-ol?
The InChIKey is GSUFMYHBABGXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-5-8-9-12-17(4,18)14-10-11-15(19-6-2)16(13-14)20-7-3/h10-11,13,18H,5-9,12H2,1-4H3.
What are the key properties of 2-(3,4-diethoxyphenyl)heptan-2-ol?
2-(3,4-diethoxyphenyl)heptan-2-ol has a molecular weight of 280.41 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diethoxyphenyl)heptan-2-ol is sourced from PubChem (CID 80557836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).