acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol

C19H28O3 — CID 71321564

IUPACacetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol
SMILESCC(=O)O.CCCC12CCC(c3ccc(O)cc3)(CC1)CC2
InChIInChI=1S/C17H24O.C2H4O2/c1-2-7-16-8-11-17(12-9-16,13-10-16)14-3-5-15(18)6-4-14;1-2(3)4/h3-6,18H,2,7-13H2,1H3;1H3,(H,3,4)
InChIKeyVVUALRRCSXIDFO-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.88
Rot. Bonds3

About acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol

acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol (PubChem CID 71321564) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol.

Molecular Properties

Compound Nameacetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol
PubChem CID71321564
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Nameacetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol
SMILESCC(=O)O.CCCC12CCC(c3ccc(O)cc3)(CC1)CC2
InChIInChI=1S/C17H24O.C2H4O2/c1-2-7-16-8-11-17(12-9-16,13-10-16)14-3-5-15(18)6-4-14;1-2(3)4/h3-6,18H,2,7-13H2,1H3;1H3,(H,3,4)
InChIKeyVVUALRRCSXIDFO-UHFFFAOYSA-N
XLogP4.88
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol?
The IUPAC name of acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol (CID 71321564) is acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol.
What is the SMILES notation for acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol?
The canonical SMILES for acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol is CC(=O)O.CCCC12CCC(c3ccc(O)cc3)(CC1)CC2.
What is the InChIKey of acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol?
The InChIKey is VVUALRRCSXIDFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O.C2H4O2/c1-2-7-16-8-11-17(12-9-16,13-10-16)14-3-5-15(18)6-4-14;1-2(3)4/h3-6,18H,2,7-13H2,1H3;1H3,(H,3,4).
What are the key properties of acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol?
acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol has a molecular weight of 304.43 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenol is sourced from PubChem (CID 71321564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).