1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one

C15H20O2 — CID 90992189

IUPAC1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)C(O)CCCCC2
InChIInChI=1S/C15H20O2/c1-2-14(16)12-9-8-11-6-4-3-5-7-15(17)13(11)10-12/h8-10,15,17H,2-7H2,1H3
InChIKeyUBHRUGSSGJBBRF-UHFFFAOYSA-N
MW232.32 g/mol
LogP3.43
Rot. Bonds2

About 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one

1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one (PubChem CID 90992189) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one.

Molecular Properties

Compound Name1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one
PubChem CID90992189
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one
SMILESCCC(=O)c1ccc2c(c1)C(O)CCCCC2
InChIInChI=1S/C15H20O2/c1-2-14(16)12-9-8-11-6-4-3-5-7-15(17)13(11)10-12/h8-10,15,17H,2-7H2,1H3
InChIKeyUBHRUGSSGJBBRF-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one?
The IUPAC name of 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one (CID 90992189) is 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one.
What is the SMILES notation for 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one?
The canonical SMILES for 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one is CCC(=O)c1ccc2c(c1)C(O)CCCCC2.
What is the InChIKey of 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one?
The InChIKey is UBHRUGSSGJBBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2/c1-2-14(16)12-9-8-11-6-4-3-5-7-15(17)13(11)10-12/h8-10,15,17H,2-7H2,1H3.
What are the key properties of 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one?
1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one has a molecular weight of 232.32 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-5,6,7,8,9,10-hexahydrobenzo[8]annulen-3-yl)propan-1-one is sourced from PubChem (CID 90992189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).