2-ethylheptane-1,3-diol

C9H20O2 — CID 11788460

IUPAC2-ethylheptane-1,3-diol
SMILESCCCCC(O)C(CC)CO
InChIInChI=1S/C9H20O2/c1-3-5-6-9(11)8(4-2)7-10/h8-11H,3-7H2,1-2H3
InChIKeyBPOSPHPRYDVTFU-UHFFFAOYSA-N
MW160.26 g/mol
LogP1.56
Rot. Bonds6

About 2-ethylheptane-1,3-diol

2-ethylheptane-1,3-diol (PubChem CID 11788460) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is 2-ethylheptane-1,3-diol.

Molecular Properties

Compound Name2-ethylheptane-1,3-diol
PubChem CID11788460
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name2-ethylheptane-1,3-diol
SMILESCCCCC(O)C(CC)CO
InChIInChI=1S/C9H20O2/c1-3-5-6-9(11)8(4-2)7-10/h8-11H,3-7H2,1-2H3
InChIKeyBPOSPHPRYDVTFU-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-ethylheptane-1,3-diol?
The IUPAC name of 2-ethylheptane-1,3-diol (CID 11788460) is 2-ethylheptane-1,3-diol.
What is the SMILES notation for 2-ethylheptane-1,3-diol?
The canonical SMILES for 2-ethylheptane-1,3-diol is CCCCC(O)C(CC)CO.
What is the InChIKey of 2-ethylheptane-1,3-diol?
The InChIKey is BPOSPHPRYDVTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20O2/c1-3-5-6-9(11)8(4-2)7-10/h8-11H,3-7H2,1-2H3.
What are the key properties of 2-ethylheptane-1,3-diol?
2-ethylheptane-1,3-diol has a molecular weight of 160.26 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylheptane-1,3-diol is sourced from PubChem (CID 11788460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).