3-methylidene-5,6-dihydro-4H-1-benzoxocine

C12H14O — CID 10631068

IUPAC3-methylidene-5,6-dihydro-4H-1-benzoxocine
SMILESC=C1CCCc2ccccc2OC1
InChIInChI=1S/C12H14O/c1-10-5-4-7-11-6-2-3-8-12(11)13-9-10/h2-3,6,8H,1,4-5,7,9H2
InChIKeyHQGMQLIXAOTYTK-UHFFFAOYSA-N
MW174.24 g/mol
LogP2.96
Rot. Bonds

About 3-methylidene-5,6-dihydro-4H-1-benzoxocine

3-methylidene-5,6-dihydro-4H-1-benzoxocine (PubChem CID 10631068) has the molecular formula C12H14O and a molecular weight of 174.24 g/mol. Its IUPAC name is 3-methylidene-5,6-dihydro-4H-1-benzoxocine.

Molecular Properties

Compound Name3-methylidene-5,6-dihydro-4H-1-benzoxocine
PubChem CID10631068
Molecular FormulaC12H14O
Molecular Weight174.24 g/mol
Exact Mass174.10
IUPAC Name3-methylidene-5,6-dihydro-4H-1-benzoxocine
SMILESC=C1CCCc2ccccc2OC1
InChIInChI=1S/C12H14O/c1-10-5-4-7-11-6-2-3-8-12(11)13-9-10/h2-3,6,8H,1,4-5,7,9H2
InChIKeyHQGMQLIXAOTYTK-UHFFFAOYSA-N
XLogP2.96
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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CID 153343499
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CID 174740760
deuterium monohydride;2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;ethane;ethene;methane
CID 162269581
2,3-dihydro-1-benzofuran;2,3-dihydro-1H-indene;bis(2-methylpropane)
CID 157163368
strontium;3,4-dihydro-2H-chromene;hydride;oxolead
CID 173450529
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2,3-dihydro-1-benzofuran;ethane
CID 54441538
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Frequently Asked Questions

What is the IUPAC name of 3-methylidene-5,6-dihydro-4H-1-benzoxocine?
The IUPAC name of 3-methylidene-5,6-dihydro-4H-1-benzoxocine (CID 10631068) is 3-methylidene-5,6-dihydro-4H-1-benzoxocine.
What is the SMILES notation for 3-methylidene-5,6-dihydro-4H-1-benzoxocine?
The canonical SMILES for 3-methylidene-5,6-dihydro-4H-1-benzoxocine is C=C1CCCc2ccccc2OC1.
What is the InChIKey of 3-methylidene-5,6-dihydro-4H-1-benzoxocine?
The InChIKey is HQGMQLIXAOTYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O/c1-10-5-4-7-11-6-2-3-8-12(11)13-9-10/h2-3,6,8H,1,4-5,7,9H2.
What are the key properties of 3-methylidene-5,6-dihydro-4H-1-benzoxocine?
3-methylidene-5,6-dihydro-4H-1-benzoxocine has a molecular weight of 174.24 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylidene-5,6-dihydro-4H-1-benzoxocine is sourced from PubChem (CID 10631068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).