(3R)-heptane-1,3,4,6-tetrol

C7H16O4 — CID 89087097

IUPAC(3R)-heptane-1,3,4,6-tetrol
SMILESCC(O)CC(O)[C@H](O)CCO
InChIInChI=1S/C7H16O4/c1-5(9)4-7(11)6(10)2-3-8/h5-11H,2-4H2,1H3/t5?,6-,7?/m1/s1
InChIKeyQXSBWVTWBBTLPK-YURFNIAASA-N
MW164.20 g/mol
LogP-1.14
Rot. Bonds5

About (3R)-heptane-1,3,4,6-tetrol

(3R)-heptane-1,3,4,6-tetrol (PubChem CID 89087097) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is (3R)-heptane-1,3,4,6-tetrol.

Molecular Properties

Compound Name(3R)-heptane-1,3,4,6-tetrol
PubChem CID89087097
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name(3R)-heptane-1,3,4,6-tetrol
SMILESCC(O)CC(O)[C@H](O)CCO
InChIInChI=1S/C7H16O4/c1-5(9)4-7(11)6(10)2-3-8/h5-11H,2-4H2,1H3/t5?,6-,7?/m1/s1
InChIKeyQXSBWVTWBBTLPK-YURFNIAASA-N
XLogP-1.14
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 5-1.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

butane-1,3-diol
CID 159666523
(2S,4S,5S)-5-aminohexane-2,4-diol
CID 88882738
hexadecane-2,4,5-triol
CID 90443038
2-methylheptane-1,3,4,6-tetrol
CID 57029601
acetylene;6-aminohexane-1,3,4-triol;methanol
CID 144515010
ethane-1,2-diol;4-methylpentan-2-ol
CID 158261198
butane-1,3-diol;ethanol
CID 88835658
5-(1,2-dihydroxyethyl)nonane-1,4,6,8-tetrol
CID 90765548
5-amino-4-methylpentane-1,3-diol
CID 141480720
butane-1,3-diol;butane-1,4-diol
CID 18381145
europium;tetrakis(pentane-2,4-diol)
CID 59946569
copper bis(pentane-2,4-diol)
CID 135036707

Frequently Asked Questions

What is the IUPAC name of (3R)-heptane-1,3,4,6-tetrol?
The IUPAC name of (3R)-heptane-1,3,4,6-tetrol (CID 89087097) is (3R)-heptane-1,3,4,6-tetrol.
What is the SMILES notation for (3R)-heptane-1,3,4,6-tetrol?
The canonical SMILES for (3R)-heptane-1,3,4,6-tetrol is CC(O)CC(O)[C@H](O)CCO.
What is the InChIKey of (3R)-heptane-1,3,4,6-tetrol?
The InChIKey is QXSBWVTWBBTLPK-YURFNIAASA-N. The full InChI is InChI=1S/C7H16O4/c1-5(9)4-7(11)6(10)2-3-8/h5-11H,2-4H2,1H3/t5?,6-,7?/m1/s1.
What are the key properties of (3R)-heptane-1,3,4,6-tetrol?
(3R)-heptane-1,3,4,6-tetrol has a molecular weight of 164.20 g/mol, XLogP of -1.14, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-heptane-1,3,4,6-tetrol is sourced from PubChem (CID 89087097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).