(2S)-2-propan-2-ylpentane-1,3-diol

C8H18O2 — CID 59911349

IUPAC(2S)-2-propan-2-ylpentane-1,3-diol
SMILESCCC(O)[C@H](CO)C(C)C
InChIInChI=1S/C8H18O2/c1-4-8(10)7(5-9)6(2)3/h6-10H,4-5H2,1-3H3/t7-,8?/m1/s1
InChIKeyKRYPJSCGSNKAAV-GVHYBUMESA-N
MW146.23 g/mol
LogP1.02
Rot. Bonds4

About (2S)-2-propan-2-ylpentane-1,3-diol

(2S)-2-propan-2-ylpentane-1,3-diol (PubChem CID 59911349) has the molecular formula C8H18O2 and a molecular weight of 146.23 g/mol. Its IUPAC name is (2S)-2-propan-2-ylpentane-1,3-diol.

Molecular Properties

Compound Name(2S)-2-propan-2-ylpentane-1,3-diol
PubChem CID59911349
Molecular FormulaC8H18O2
Molecular Weight146.23 g/mol
Exact Mass146.13
IUPAC Name(2S)-2-propan-2-ylpentane-1,3-diol
SMILESCCC(O)[C@H](CO)C(C)C
InChIInChI=1S/C8H18O2/c1-4-8(10)7(5-9)6(2)3/h6-10H,4-5H2,1-3H3/t7-,8?/m1/s1
InChIKeyKRYPJSCGSNKAAV-GVHYBUMESA-N
XLogP1.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3R)-3-propan-2-ylbutane-1,2,4-triol
CID 10558771
2-propan-2-ylheptane-1,3,4,5-tetrol
CID 118683322
2-(hydroxymethyl)pentane-1,1,3-triol
CID 174486328
(2S,3S)-3-ethyl-4-methylpentane-1,2-diol
CID 15101929
(3S)-4-propan-2-ylheptan-3-ol
CID 59039542
3-methylbutane-1,2-diol;propane
CID 87383548
(2S,3R)-2-propan-2-yloctadecane-1,3-diol
CID 58641115
2-ethyl-4-propan-2-ylpentane-1,3,5-triol
CID 118683289
(3S)-4-propan-2-ylhept-6-en-3-ol
CID 59039473
(2S,3S)-pentane-1,2,3-triol
CID 11636797
pentane-1,2,3-triol
CID 547785
3,4-diethylheptane-2,5-diol
CID 86084347

Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-ylpentane-1,3-diol?
The IUPAC name of (2S)-2-propan-2-ylpentane-1,3-diol (CID 59911349) is (2S)-2-propan-2-ylpentane-1,3-diol.
What is the SMILES notation for (2S)-2-propan-2-ylpentane-1,3-diol?
The canonical SMILES for (2S)-2-propan-2-ylpentane-1,3-diol is CCC(O)[C@H](CO)C(C)C.
What is the InChIKey of (2S)-2-propan-2-ylpentane-1,3-diol?
The InChIKey is KRYPJSCGSNKAAV-GVHYBUMESA-N. The full InChI is InChI=1S/C8H18O2/c1-4-8(10)7(5-9)6(2)3/h6-10H,4-5H2,1-3H3/t7-,8?/m1/s1.
What are the key properties of (2S)-2-propan-2-ylpentane-1,3-diol?
(2S)-2-propan-2-ylpentane-1,3-diol has a molecular weight of 146.23 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-ylpentane-1,3-diol is sourced from PubChem (CID 59911349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).