ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate

C18H34O3 — CID 144516438

IUPACethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
SMILESCC.CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1.O
InChIInChI=1S/C16H26O2.C2H6.H2O/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17;1-2;/h6-9,17H,10-12H2,1-5H3;1-2H3;1H2
InChIKeyWGWBIPJSGSZJAU-UHFFFAOYSA-N
MW298.47 g/mol
LogP3.97
Rot. Bonds5

About ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate

ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate (PubChem CID 144516438) has the molecular formula C18H34O3 and a molecular weight of 298.47 g/mol. Its IUPAC name is ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate.

Molecular Properties

Compound Nameethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
PubChem CID144516438
Molecular FormulaC18H34O3
Molecular Weight298.47 g/mol
Exact Mass298.25
IUPAC Nameethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate
SMILESCC.CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1.O
InChIInChI=1S/C16H26O2.C2H6.H2O/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17;1-2;/h6-9,17H,10-12H2,1-5H3;1-2H3;1H2
InChIKeyWGWBIPJSGSZJAU-UHFFFAOYSA-N
XLogP3.97
TPSA60.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
1-(4-bromobutoxy)-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 63499116
3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoic acid
CID 16778263
1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243319
2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetonitrile
CID 22688446
1-[2-(2-iodoethoxy)ethoxy]-4-(2,4,4-trimethylpentan-2-yl)benzene
CID 130452071
sodium;boranuide;1,3,5-tris[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]benzene
CID 139243325
N-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethanamine
CID 19818977
1-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propan-2-one
CID 43411675
2-[4-(2-methyloctan-2-yl)phenoxy]ethanol
CID 102437281
2-methyl-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanenitrile
CID 43367422
2-[2-[2-[2-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl hydrogen sulfate
CID 101340597

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate?
The IUPAC name of ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate (CID 144516438) is ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate.
What is the SMILES notation for ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate?
The canonical SMILES for ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate is CC.CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1.O.
What is the InChIKey of ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate?
The InChIKey is WGWBIPJSGSZJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O2.C2H6.H2O/c1-15(2,3)12-16(4,5)13-6-8-14(9-7-13)18-11-10-17;1-2;/h6-9,17H,10-12H2,1-5H3;1-2H3;1H2.
What are the key properties of ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate?
ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate has a molecular weight of 298.47 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethanol;hydrate is sourced from PubChem (CID 144516438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).