ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

C15H20O3 — CID 139761458

IUPACethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(CO)CCC2
InChIInChI=1S/C15H20O3/c1-2-18-15(17)9-11-6-7-12-4-3-5-13(10-16)14(12)8-11/h6-8,13,16H,2-5,9-10H2,1H3
InChIKeyDEABDNZVTCWMRP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.20
Rot. Bonds4

About ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate

ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (PubChem CID 139761458) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
PubChem CID139761458
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Nameethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
SMILESCCOC(=O)Cc1ccc2c(c1)C(CO)CCC2
InChIInChI=1S/C15H20O3/c1-2-18-15(17)9-11-6-7-12-4-3-5-13(10-16)14(12)8-11/h6-8,13,16H,2-5,9-10H2,1H3
InChIKeyDEABDNZVTCWMRP-UHFFFAOYSA-N
XLogP2.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The IUPAC name of ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate (CID 139761458) is ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate.
What is the SMILES notation for ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The canonical SMILES for ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is CCOC(=O)Cc1ccc2c(c1)C(CO)CCC2.
What is the InChIKey of ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
The InChIKey is DEABDNZVTCWMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-2-18-15(17)9-11-6-7-12-4-3-5-13(10-16)14(12)8-11/h6-8,13,16H,2-5,9-10H2,1H3.
What are the key properties of ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate?
ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate has a molecular weight of 248.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[8-(hydroxymethyl)-5,6,7,8-tetrahydronaphthalen-2-yl]acetate is sourced from PubChem (CID 139761458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).