(3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate

C18H36O3 — CID 170849103

IUPAC(3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(C)(CCC)C(O)C(C)CCC
InChIInChI=1S/C18H36O3/c1-7-10-14(4)16(19)18(6,12-9-3)13-21-17(20)15(5)11-8-2/h14-16,19H,7-13H2,1-6H3
InChIKeyJRRKYEDCDXMDGF-UHFFFAOYSA-N
MW300.48 g/mol
LogP4.57
Rot. Bonds11

About (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate

(3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate (PubChem CID 170849103) has the molecular formula C18H36O3 and a molecular weight of 300.48 g/mol. Its IUPAC name is (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate.

Molecular Properties

Compound Name(3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate
PubChem CID170849103
Molecular FormulaC18H36O3
Molecular Weight300.48 g/mol
Exact Mass300.27
IUPAC Name(3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate
SMILESCCCC(C)C(=O)OCC(C)(CCC)C(O)C(C)CCC
InChIInChI=1S/C18H36O3/c1-7-10-14(4)16(19)18(6,12-9-3)13-21-17(20)15(5)11-8-2/h14-16,19H,7-13H2,1-6H3
InChIKeyJRRKYEDCDXMDGF-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.48
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate?
The IUPAC name of (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate (CID 170849103) is (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate.
What is the SMILES notation for (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate?
The canonical SMILES for (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate is CCCC(C)C(=O)OCC(C)(CCC)C(O)C(C)CCC.
What is the InChIKey of (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate?
The InChIKey is JRRKYEDCDXMDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3/c1-7-10-14(4)16(19)18(6,12-9-3)13-21-17(20)15(5)11-8-2/h14-16,19H,7-13H2,1-6H3.
What are the key properties of (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate?
(3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate has a molecular weight of 300.48 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,4-dimethyl-2-propylheptyl) 2-methylpentanoate is sourced from PubChem (CID 170849103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).