(2S)-2-propan-2-ylhexane-1,5-diol

C9H20O2 — CID 10888208

IUPAC(2S)-2-propan-2-ylhexane-1,5-diol
SMILESCC(O)CC[C@H](CO)C(C)C
InChIInChI=1S/C9H20O2/c1-7(2)9(6-10)5-4-8(3)11/h7-11H,4-6H2,1-3H3/t8?,9-/m1/s1
InChIKeyBWSMMKSVKLSPBB-YGPZHTELSA-N
MW160.26 g/mol
LogP1.41
Rot. Bonds5

About (2S)-2-propan-2-ylhexane-1,5-diol

(2S)-2-propan-2-ylhexane-1,5-diol (PubChem CID 10888208) has the molecular formula C9H20O2 and a molecular weight of 160.26 g/mol. Its IUPAC name is (2S)-2-propan-2-ylhexane-1,5-diol.

Molecular Properties

Compound Name(2S)-2-propan-2-ylhexane-1,5-diol
PubChem CID10888208
Molecular FormulaC9H20O2
Molecular Weight160.26 g/mol
Exact Mass160.15
IUPAC Name(2S)-2-propan-2-ylhexane-1,5-diol
SMILESCC(O)CC[C@H](CO)C(C)C
InChIInChI=1S/C9H20O2/c1-7(2)9(6-10)5-4-8(3)11/h7-11H,4-6H2,1-3H3/t8?,9-/m1/s1
InChIKeyBWSMMKSVKLSPBB-YGPZHTELSA-N
XLogP1.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-ylhexane-1,5-diol?
The IUPAC name of (2S)-2-propan-2-ylhexane-1,5-diol (CID 10888208) is (2S)-2-propan-2-ylhexane-1,5-diol.
What is the SMILES notation for (2S)-2-propan-2-ylhexane-1,5-diol?
The canonical SMILES for (2S)-2-propan-2-ylhexane-1,5-diol is CC(O)CC[C@H](CO)C(C)C.
What is the InChIKey of (2S)-2-propan-2-ylhexane-1,5-diol?
The InChIKey is BWSMMKSVKLSPBB-YGPZHTELSA-N. The full InChI is InChI=1S/C9H20O2/c1-7(2)9(6-10)5-4-8(3)11/h7-11H,4-6H2,1-3H3/t8?,9-/m1/s1.
What are the key properties of (2S)-2-propan-2-ylhexane-1,5-diol?
(2S)-2-propan-2-ylhexane-1,5-diol has a molecular weight of 160.26 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-ylhexane-1,5-diol is sourced from PubChem (CID 10888208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).