ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate

C14H18O3 — CID 155818705

IUPACethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CO)CCCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-17-13(16)14(10-15)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8,15H,2,5,7,9-10H2,1H3/t14-/m1/s1
InChIKeyXWXOOQLXYULBBB-CQSZACIVSA-N
MW234.29 g/mol
LogP1.82
Rot. Bonds3

About ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate

ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 155818705) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID155818705
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Nameethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCCOC(=O)[C@@]1(CO)CCCc2ccccc21
InChIInChI=1S/C14H18O3/c1-2-17-13(16)14(10-15)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8,15H,2,5,7,9-10H2,1H3/t14-/m1/s1
InChIKeyXWXOOQLXYULBBB-CQSZACIVSA-N
XLogP1.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-pentyl-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 63402868
1-(4-methoxybutyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 104648534
ethyl 2-[1-(ethylamino)-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234108
ethyl 2-(1-amino-2,3-dihydroinden-1-yl)acetate
CID 79848288
1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
ethyl 2-phenyl-1,3-dihydroindene-2-carboxylate
CID 118559917
ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 10595868
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
ethyl 1-benzyl-2-oxocyclohexane-1-carboxylate
CID 10445323
1-(2-propylsulfonylethyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 106727810
(1-ethyl-3,4-dihydro-2H-naphthalen-1-yl)methanol
CID 66059601

Frequently Asked Questions

What is the IUPAC name of ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 155818705) is ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate is CCOC(=O)[C@@]1(CO)CCCc2ccccc21.
What is the InChIKey of ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is XWXOOQLXYULBBB-CQSZACIVSA-N. The full InChI is InChI=1S/C14H18O3/c1-2-17-13(16)14(10-15)9-5-7-11-6-3-4-8-12(11)14/h3-4,6,8,15H,2,5,7,9-10H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate?
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 234.29 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 155818705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).