2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid

C14H18O5 — CID 173335438

IUPAC2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid
SMILESCCC1(O)c2cccc(OCC(=O)O)c2CCC1O
InChIInChI=1S/C14H18O5/c1-2-14(18)10-4-3-5-11(19-8-13(16)17)9(10)6-7-12(14)15/h3-5,12,15,18H,2,6-8H2,1H3,(H,16,17)
InChIKeyLKSHRCPDRADUIC-UHFFFAOYSA-N
MW266.29 g/mol
LogP1.05
Rot. Bonds4

About 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid

2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid (PubChem CID 173335438) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid
PubChem CID173335438
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid
SMILESCCC1(O)c2cccc(OCC(=O)O)c2CCC1O
InChIInChI=1S/C14H18O5/c1-2-14(18)10-4-3-5-11(19-8-13(16)17)9(10)6-7-12(14)15/h3-5,12,15,18H,2,6-8H2,1H3,(H,16,17)
InChIKeyLKSHRCPDRADUIC-UHFFFAOYSA-N
XLogP1.05
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid?
The IUPAC name of 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid (CID 173335438) is 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid?
The canonical SMILES for 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid is CCC1(O)c2cccc(OCC(=O)O)c2CCC1O.
What is the InChIKey of 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid?
The InChIKey is LKSHRCPDRADUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O5/c1-2-14(18)10-4-3-5-11(19-8-13(16)17)9(10)6-7-12(14)15/h3-5,12,15,18H,2,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid?
2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid has a molecular weight of 266.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-5,6-dihydroxy-7,8-dihydro-6H-naphthalen-1-yl)oxy]acetic acid is sourced from PubChem (CID 173335438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).