3,4,4a,5,8,8a-hexahydro-2H-chromene

C9H14O — CID 19104624

IUPAC3,4,4a,5,8,8a-hexahydro-2H-chromene
SMILESC1=CCC2OCCCC2C1
InChIInChI=1S/C9H14O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8-9H,3-7H2
InChIKeyBMPXDTGMHXSFEF-UHFFFAOYSA-N
MW138.21 g/mol
LogP2.13
Rot. Bonds

About 3,4,4a,5,8,8a-hexahydro-2H-chromene

3,4,4a,5,8,8a-hexahydro-2H-chromene (PubChem CID 19104624) has the molecular formula C9H14O and a molecular weight of 138.21 g/mol. Its IUPAC name is 3,4,4a,5,8,8a-hexahydro-2H-chromene.

Molecular Properties

Compound Name3,4,4a,5,8,8a-hexahydro-2H-chromene
PubChem CID19104624
Molecular FormulaC9H14O
Molecular Weight138.21 g/mol
Exact Mass138.10
IUPAC Name3,4,4a,5,8,8a-hexahydro-2H-chromene
SMILESC1=CCC2OCCCC2C1
InChIInChI=1S/C9H14O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8-9H,3-7H2
InChIKeyBMPXDTGMHXSFEF-UHFFFAOYSA-N
XLogP2.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,8,8a-hexahydro-2H-chromene?
The IUPAC name of 3,4,4a,5,8,8a-hexahydro-2H-chromene (CID 19104624) is 3,4,4a,5,8,8a-hexahydro-2H-chromene.
What is the SMILES notation for 3,4,4a,5,8,8a-hexahydro-2H-chromene?
The canonical SMILES for 3,4,4a,5,8,8a-hexahydro-2H-chromene is C1=CCC2OCCCC2C1.
What is the InChIKey of 3,4,4a,5,8,8a-hexahydro-2H-chromene?
The InChIKey is BMPXDTGMHXSFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O/c1-2-6-9-8(4-1)5-3-7-10-9/h1-2,8-9H,3-7H2.
What are the key properties of 3,4,4a,5,8,8a-hexahydro-2H-chromene?
3,4,4a,5,8,8a-hexahydro-2H-chromene has a molecular weight of 138.21 g/mol, XLogP of 2.13, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,8,8a-hexahydro-2H-chromene is sourced from PubChem (CID 19104624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).