(2S,3R)-3-propan-2-ylbutane-1,2,4-triol

C7H16O3 — CID 10558771

IUPAC(2S,3R)-3-propan-2-ylbutane-1,2,4-triol
SMILESCC(C)[C@H](CO)[C@H](O)CO
InChIInChI=1S/C7H16O3/c1-5(2)6(3-8)7(10)4-9/h5-10H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyMYFMPQRTVKSLKA-NKWVEPMBSA-N
MW148.20 g/mol
LogP-0.40
Rot. Bonds4

About (2S,3R)-3-propan-2-ylbutane-1,2,4-triol

(2S,3R)-3-propan-2-ylbutane-1,2,4-triol (PubChem CID 10558771) has the molecular formula C7H16O3 and a molecular weight of 148.20 g/mol. Its IUPAC name is (2S,3R)-3-propan-2-ylbutane-1,2,4-triol.

Molecular Properties

Compound Name(2S,3R)-3-propan-2-ylbutane-1,2,4-triol
PubChem CID10558771
Molecular FormulaC7H16O3
Molecular Weight148.20 g/mol
Exact Mass148.11
IUPAC Name(2S,3R)-3-propan-2-ylbutane-1,2,4-triol
SMILESCC(C)[C@H](CO)[C@H](O)CO
InChIInChI=1S/C7H16O3/c1-5(2)6(3-8)7(10)4-9/h5-10H,3-4H2,1-2H3/t6-,7+/m0/s1
InChIKeyMYFMPQRTVKSLKA-NKWVEPMBSA-N
XLogP-0.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.20
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-propan-2-ylpentane-1,3-diol
CID 59911349
(2S,3S)-3-ethyl-4-methylpentane-1,2-diol
CID 15101929
3-methylbutane-1,2-diol;propane
CID 87383548
(2S,3R)-2-propan-2-yloctadecane-1,3-diol
CID 58641115
2-propan-2-ylheptane-1,3,4,5-tetrol
CID 118683322
(2R,3R)-butane-1,2,3-triol
CID 6398419
2-(1-aminoethyl)-3-methylbutan-1-ol
CID 116945571
(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
3-methylselanylbutane-1,2-diol
CID 176907957
2-ethyl-4-propan-2-ylpentane-1,3,5-triol
CID 118683289
3-(aminomethyl)-4-sulfanylpentane-1,2-diol
CID 87213631

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-propan-2-ylbutane-1,2,4-triol?
The IUPAC name of (2S,3R)-3-propan-2-ylbutane-1,2,4-triol (CID 10558771) is (2S,3R)-3-propan-2-ylbutane-1,2,4-triol.
What is the SMILES notation for (2S,3R)-3-propan-2-ylbutane-1,2,4-triol?
The canonical SMILES for (2S,3R)-3-propan-2-ylbutane-1,2,4-triol is CC(C)[C@H](CO)[C@H](O)CO.
What is the InChIKey of (2S,3R)-3-propan-2-ylbutane-1,2,4-triol?
The InChIKey is MYFMPQRTVKSLKA-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H16O3/c1-5(2)6(3-8)7(10)4-9/h5-10H,3-4H2,1-2H3/t6-,7+/m0/s1.
What are the key properties of (2S,3R)-3-propan-2-ylbutane-1,2,4-triol?
(2S,3R)-3-propan-2-ylbutane-1,2,4-triol has a molecular weight of 148.20 g/mol, XLogP of -0.40, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-propan-2-ylbutane-1,2,4-triol is sourced from PubChem (CID 10558771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).