[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate

C18H36O5 — CID 130220570

IUPAC[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate
SMILESCCC(C)(O)CCOC(C)(C)CCOC(=O)OC(C)(CC)CC
InChIInChI=1S/C18H36O5/c1-8-17(6,20)12-14-22-16(4,5)11-13-21-15(19)23-18(7,9-2)10-3/h20H,8-14H2,1-7H3
InChIKeyWZFQHBUAFCNDBI-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.45
Rot. Bonds11

About [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate

[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate (PubChem CID 130220570) has the molecular formula C18H36O5 and a molecular weight of 332.48 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate
PubChem CID130220570
Molecular FormulaC18H36O5
Molecular Weight332.48 g/mol
Exact Mass332.26
IUPAC Name[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate
SMILESCCC(C)(O)CCOC(C)(C)CCOC(=O)OC(C)(CC)CC
InChIInChI=1S/C18H36O5/c1-8-17(6,20)12-14-22-16(4,5)11-13-21-15(19)23-18(7,9-2)10-3/h20H,8-14H2,1-7H3
InChIKeyWZFQHBUAFCNDBI-UHFFFAOYSA-N
XLogP4.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-hydroxy-3-methylpentyl) prop-2-enoate
CID 54291142
1-(1,4-diamino-2-methylbutan-2-yl)oxy-3-methylpentan-3-ol
CID 148960740
2-[2-methyl-4-(2-methylbutan-2-yloxy)butan-2-yl]oxyethylcarbamic acid
CID 123941511
[2-methyl-4-(3-methylpentan-3-yloxy)butan-2-yl] 2-methylprop-2-enoate
CID 123706360
4-[3-(3-aminopropoxy)-3-methylbutoxy]-4-methylhexan-1-amine
CID 90861062
1-(2-aminobut-3-en-2-yloxy)-3-methylpentan-3-ol
CID 89112922
1-[1-(methoxymethylphosphanyl)-2-methylbutan-2-yl]oxy-3-methylpentan-3-ol
CID 156566414
2-methylbutan-2-yl 4-(3-amino-3-methylbutoxy)-4-methylpentanoate
CID 167070130
2-[4-(4-ethyl-2,4-dimethylhexan-2-yl)oxy-2-methylbutan-2-yl]oxyacetamide
CID 135208298
4-[3-(2-hydroxyethoxy)-3-methylbutoxy]-4-methylhexan-1-ol
CID 123708983
3-methylpentan-3-yl 2-methylpropanoate
CID 59491986
O-[2-[3-(2-aminoethoxy)-3-methylbutoxy]-2-methylbutyl]hydroxylamine
CID 123603845

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate?
The IUPAC name of [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate (CID 130220570) is [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate.
What is the SMILES notation for [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate?
The canonical SMILES for [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate is CCC(C)(O)CCOC(C)(C)CCOC(=O)OC(C)(CC)CC.
What is the InChIKey of [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate?
The InChIKey is WZFQHBUAFCNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O5/c1-8-17(6,20)12-14-22-16(4,5)11-13-21-15(19)23-18(7,9-2)10-3/h20H,8-14H2,1-7H3.
What are the key properties of [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate?
[3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate has a molecular weight of 332.48 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-3-methylpentoxy)-3-methylbutyl] 3-methylpentan-3-yl carbonate is sourced from PubChem (CID 130220570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).