[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate

C14H28O4 — CID 10491601

IUPAC[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)CC
InChIInChI=1S/C14H28O4/c1-6-11(15)9(4)14(17)10(5)12(7-2)18-13(16)8-3/h9-12,14-15,17H,6-8H2,1-5H3/t9-,10-,11-,12-,14-/m1/s1
InChIKeyYQIQZHLNHJLGHQ-CBLPJQPBSA-N
MW260.37 g/mol
LogP2.12
Rot. Bonds8

About [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate

[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate (PubChem CID 10491601) has the molecular formula C14H28O4 and a molecular weight of 260.37 g/mol. Its IUPAC name is [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate
PubChem CID10491601
Molecular FormulaC14H28O4
Molecular Weight260.37 g/mol
Exact Mass260.20
IUPAC Name[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate
SMILESCCC(=O)O[C@H](CC)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)CC
InChIInChI=1S/C14H28O4/c1-6-11(15)9(4)14(17)10(5)12(7-2)18-13(16)8-3/h9-12,14-15,17H,6-8H2,1-5H3/t9-,10-,11-,12-,14-/m1/s1
InChIKeyYQIQZHLNHJLGHQ-CBLPJQPBSA-N
XLogP2.12
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.37
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate?
The IUPAC name of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate (CID 10491601) is [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate.
What is the SMILES notation for [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate?
The canonical SMILES for [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate is CCC(=O)O[C@H](CC)[C@@H](C)[C@H](O)[C@H](C)[C@H](O)CC.
What is the InChIKey of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate?
The InChIKey is YQIQZHLNHJLGHQ-CBLPJQPBSA-N. The full InChI is InChI=1S/C14H28O4/c1-6-11(15)9(4)14(17)10(5)12(7-2)18-13(16)8-3/h9-12,14-15,17H,6-8H2,1-5H3/t9-,10-,11-,12-,14-/m1/s1.
What are the key properties of [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate?
[(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate has a molecular weight of 260.37 g/mol, XLogP of 2.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R,7R)-5,7-dihydroxy-4,6-dimethylnonan-3-yl] propanoate is sourced from PubChem (CID 10491601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).