2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol

C10H16O3 — CID 166531011

IUPAC2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol
SMILESOCC(CO)OCC1=CCCC=C1
InChIInChI=1S/C10H16O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h2,4-5,10-12H,1,3,6-8H2
InChIKeyJHGOGMQNFZFNAR-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.63
Rot. Bonds5

About 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol

2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol (PubChem CID 166531011) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol
PubChem CID166531011
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol
SMILESOCC(CO)OCC1=CCCC=C1
InChIInChI=1S/C10H16O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h2,4-5,10-12H,1,3,6-8H2
InChIKeyJHGOGMQNFZFNAR-UHFFFAOYSA-N
XLogP0.63
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol (CID 166531011) is 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol is OCC(CO)OCC1=CCCC=C1.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol?
The InChIKey is JHGOGMQNFZFNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c11-6-10(7-12)13-8-9-4-2-1-3-5-9/h2,4-5,10-12H,1,3,6-8H2.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol?
2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol has a molecular weight of 184.24 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethoxy)propane-1,3-diol is sourced from PubChem (CID 166531011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).