1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate

C8H14O2 — CID 172555879

IUPAC1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
SMILESCC1C=CC=CC1(C)O.O
InChIInChI=1S/C8H12O.H2O/c1-7-5-3-4-6-8(7,2)9;/h3-7,9H,1-2H3;1H2
InChIKeyYXRDPBBTYRNDQV-UHFFFAOYSA-N
MW142.20 g/mol
LogP0.67
Rot. Bonds

About 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate

1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate (PubChem CID 172555879) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate.

Molecular Properties

Compound Name1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
PubChem CID172555879
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
SMILESCC1C=CC=CC1(C)O.O
InChIInChI=1S/C8H12O.H2O/c1-7-5-3-4-6-8(7,2)9;/h3-7,9H,1-2H3;1H2
InChIKeyYXRDPBBTYRNDQV-UHFFFAOYSA-N
XLogP0.67
TPSA51.73 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate?
The IUPAC name of 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate (CID 172555879) is 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate.
What is the SMILES notation for 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate?
The canonical SMILES for 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate is CC1C=CC=CC1(C)O.O.
What is the InChIKey of 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate?
The InChIKey is YXRDPBBTYRNDQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O.H2O/c1-7-5-3-4-6-8(7,2)9;/h3-7,9H,1-2H3;1H2.
What are the key properties of 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate?
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate has a molecular weight of 142.20 g/mol, XLogP of 0.67, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate is sourced from PubChem (CID 172555879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).