(2-hydroxy-3-methylheptyl) 2-methylpentanoate

C14H28O3 — CID 87770662

IUPAC(2-hydroxy-3-methylheptyl) 2-methylpentanoate
SMILESCCCCC(C)C(O)COC(=O)C(C)CCC
InChIInChI=1S/C14H28O3/c1-5-7-9-11(3)13(15)10-17-14(16)12(4)8-6-2/h11-13,15H,5-10H2,1-4H3
InChIKeyTWAKSJWSFJWESU-UHFFFAOYSA-N
MW244.37 g/mol
LogP3.15
Rot. Bonds9

About (2-hydroxy-3-methylheptyl) 2-methylpentanoate

(2-hydroxy-3-methylheptyl) 2-methylpentanoate (PubChem CID 87770662) has the molecular formula C14H28O3 and a molecular weight of 244.37 g/mol. Its IUPAC name is (2-hydroxy-3-methylheptyl) 2-methylpentanoate.

Molecular Properties

Compound Name(2-hydroxy-3-methylheptyl) 2-methylpentanoate
PubChem CID87770662
Molecular FormulaC14H28O3
Molecular Weight244.37 g/mol
Exact Mass244.20
IUPAC Name(2-hydroxy-3-methylheptyl) 2-methylpentanoate
SMILESCCCCC(C)C(O)COC(=O)C(C)CCC
InChIInChI=1S/C14H28O3/c1-5-7-9-11(3)13(15)10-17-14(16)12(4)8-6-2/h11-13,15H,5-10H2,1-4H3
InChIKeyTWAKSJWSFJWESU-UHFFFAOYSA-N
XLogP3.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.37
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-3-methylheptyl) 2-methylpentanoate?
The IUPAC name of (2-hydroxy-3-methylheptyl) 2-methylpentanoate (CID 87770662) is (2-hydroxy-3-methylheptyl) 2-methylpentanoate.
What is the SMILES notation for (2-hydroxy-3-methylheptyl) 2-methylpentanoate?
The canonical SMILES for (2-hydroxy-3-methylheptyl) 2-methylpentanoate is CCCCC(C)C(O)COC(=O)C(C)CCC.
What is the InChIKey of (2-hydroxy-3-methylheptyl) 2-methylpentanoate?
The InChIKey is TWAKSJWSFJWESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O3/c1-5-7-9-11(3)13(15)10-17-14(16)12(4)8-6-2/h11-13,15H,5-10H2,1-4H3.
What are the key properties of (2-hydroxy-3-methylheptyl) 2-methylpentanoate?
(2-hydroxy-3-methylheptyl) 2-methylpentanoate has a molecular weight of 244.37 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-3-methylheptyl) 2-methylpentanoate is sourced from PubChem (CID 87770662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).