[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol

C12H14O3 — CID 91131453

IUPAC[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
SMILESOCC1=COC(CC2=CC=CCC2)=CO1
InChIInChI=1S/C12H14O3/c13-7-12-9-14-11(8-15-12)6-10-4-2-1-3-5-10/h1-2,4,8-9,13H,3,5-7H2
InChIKeyHYSGKXHVSSKLIE-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.37
Rot. Bonds3

About [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol

[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol (PubChem CID 91131453) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol.

Molecular Properties

Compound Name[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
PubChem CID91131453
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
SMILESOCC1=COC(CC2=CC=CCC2)=CO1
InChIInChI=1S/C12H14O3/c13-7-12-9-14-11(8-15-12)6-10-4-2-1-3-5-10/h1-2,4,8-9,13H,3,5-7H2
InChIKeyHYSGKXHVSSKLIE-UHFFFAOYSA-N
XLogP2.37
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbaldehyde
CID 90911657
N-[2-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]ethyl]acetamide
CID 91483129
bis[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol
CID 91584549
2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxathiine
CID 90732158
1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[4-(2-prop-2-enylphenoxy)butyl]piperazine
CID 90765772
1-[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-4-[3-(2,6-dichloro-4-fluorophenoxy)propyl]piperazine
CID 91562995
6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazine-2,4-dicarboxylic acid
CID 91440135
tris([(1E,3Z)-cycloocta-1,3-dien-1-yl]methanol);iridium
CID 153325121
[2-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-oxazin-4-yl]-(4-nitrophenyl)methanone
CID 90898057
8-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxine-2-carbonyl]-8-azabicyclo[3.2.1]octan-3-one
CID 90860238
2,4-bis(cyclohexa-1,3-dien-1-ylmethyl)phenol
CID 130391018
5-(cyclohexa-1,3-dien-1-ylmethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 168995095

Frequently Asked Questions

What is the IUPAC name of [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol?
The IUPAC name of [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol (CID 91131453) is [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol.
What is the SMILES notation for [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol?
The canonical SMILES for [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol is OCC1=COC(CC2=CC=CCC2)=CO1.
What is the InChIKey of [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol?
The InChIKey is HYSGKXHVSSKLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c13-7-12-9-14-11(8-15-12)6-10-4-2-1-3-5-10/h1-2,4,8-9,13H,3,5-7H2.
What are the key properties of [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol?
[5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol has a molecular weight of 206.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]methanol is sourced from PubChem (CID 91131453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).