1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol

C9H14O4 — CID 175943615

IUPAC1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)C1(O)C=CC=CC1
InChIInChI=1S/C9H14O4/c10-6-7(11)8(12)9(13)4-2-1-3-5-9/h1-4,7-8,10-13H,5-6H2
InChIKeyNASZIWSQYILRBS-UHFFFAOYSA-N
MW186.21 g/mol
LogP-1.05
Rot. Bonds3

About 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol

1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol (PubChem CID 175943615) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol.

Molecular Properties

Compound Name1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol
PubChem CID175943615
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol
SMILESOCC(O)C(O)C1(O)C=CC=CC1
InChIInChI=1S/C9H14O4/c10-6-7(11)8(12)9(13)4-2-1-3-5-9/h1-4,7-8,10-13H,5-6H2
InChIKeyNASZIWSQYILRBS-UHFFFAOYSA-N
XLogP-1.05
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol?
The IUPAC name of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol (CID 175943615) is 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol.
What is the SMILES notation for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol?
The canonical SMILES for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol is OCC(O)C(O)C1(O)C=CC=CC1.
What is the InChIKey of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol?
The InChIKey is NASZIWSQYILRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c10-6-7(11)8(12)9(13)4-2-1-3-5-9/h1-4,7-8,10-13H,5-6H2.
What are the key properties of 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol?
1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol has a molecular weight of 186.21 g/mol, XLogP of -1.05, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-hydroxycyclohexa-2,4-dien-1-yl)propane-1,2,3-triol is sourced from PubChem (CID 175943615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).