1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate

C17H22O3 — CID 122423295

IUPAC1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate
SMILESO=C(OC1CCC2CCCCC2C1)c1ccc(O)cc1
InChIInChI=1S/C17H22O3/c18-15-8-5-13(6-9-15)17(19)20-16-10-7-12-3-1-2-4-14(12)11-16/h5-6,8-9,12,14,16,18H,1-4,7,10-11H2
InChIKeyNZEDVMBRTGHZHK-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.91
Rot. Bonds2

About 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate

1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate (PubChem CID 122423295) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate.

Molecular Properties

Compound Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate
PubChem CID122423295
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate
SMILESO=C(OC1CCC2CCCCC2C1)c1ccc(O)cc1
InChIInChI=1S/C17H22O3/c18-15-8-5-13(6-9-15)17(19)20-16-10-7-12-3-1-2-4-14(12)11-16/h5-6,8-9,12,14,16,18H,1-4,7,10-11H2
InChIKeyNZEDVMBRTGHZHK-UHFFFAOYSA-N
XLogP3.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methylparaben
CID 7456
Propylparaben
CID 7175
Butylparaben
CID 7184
Ethylparaben
CID 8434
Benzyl 4-Hydroxybenzoate
CID 7180
Heptyl p-hydroxybenzoate
CID 14138
Isopropylparaben
CID 20161
Octylparaben
CID 14642
Isobutylparaben
CID 20240
Pentyl 4-hydroxybenzoate
CID 23019
2-Ethylhexyl p-hydroxybenzoate
CID 107377
Hexylparaben
CID 14127

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate?
The IUPAC name of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate (CID 122423295) is 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate.
What is the SMILES notation for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate?
The canonical SMILES for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate is O=C(OC1CCC2CCCCC2C1)c1ccc(O)cc1.
What is the InChIKey of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate?
The InChIKey is NZEDVMBRTGHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c18-15-8-5-13(6-9-15)17(19)20-16-10-7-12-3-1-2-4-14(12)11-16/h5-6,8-9,12,14,16,18H,1-4,7,10-11H2.
What are the key properties of 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate?
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate has a molecular weight of 274.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl 4-hydroxybenzoate is sourced from PubChem (CID 122423295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).