propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate

C17H18O3 — CID 54768685

IUPACpropyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3/c1-3-10-20-17(19)12(2)16(18)15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11,16,18H,2-3,10H2,1H3
InChIKeyBSYGCEHYBHHUSC-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.38
Rot. Bonds5

About propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate

propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate (PubChem CID 54768685) has the molecular formula C17H18O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate.

Molecular Properties

Compound Namepropyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate
PubChem CID54768685
Molecular FormulaC17H18O3
Molecular Weight270.33 g/mol
Exact Mass270.13
IUPAC Namepropyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate
SMILESC=C(C(=O)OCCC)C(O)c1ccc2ccccc2c1
InChIInChI=1S/C17H18O3/c1-3-10-20-17(19)12(2)16(18)15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11,16,18H,2-3,10H2,1H3
InChIKeyBSYGCEHYBHHUSC-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-naphthoate
CID 76363
Bms184394
CID 445575
6-[Hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
CID 4469124
CD666
CID 10090192
5-Naphthalen-2-yloxolan-2-one
CID 252693
6-[(R)-hydroxy-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid
CID 10834157
NCGC00380751-01_C22H30O6_6-Heptenoic acid, 7-[8-(acetyloxy)-5,6,7,8-tetrahydro-2,6-dimethyl-1-naphthalenyl]-3,5-dihydroxy-, methyl ester, (6E)-
CID 75368741
rac-4-[(1E)-3-(7,8-Dihydro-8,8-dimethyl-5-p-tolylnaphthalen-2-yl)-3-hydroxy-prop-1-en-1-yl]-benzoic Acid
CID 10342313
(4R,6S)-6-[(E)-2-[2-[4-fluoro-3-(hydroxymethyl)phenyl]-4,6-dimethylphenyl]ethenyl]-4-hydroxyoxan-2-one
CID 13553304
4-[3-Methyl-3-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)-2-oxiranyl]benzoic acid
CID 13632695
(2R)-2-(4-methylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 44570286
4-[Hydroxy-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-benzoic acid
CID 10449810

Frequently Asked Questions

What is the IUPAC name of propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate?
The IUPAC name of propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate (CID 54768685) is propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate.
What is the SMILES notation for propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate?
The canonical SMILES for propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate is C=C(C(=O)OCCC)C(O)c1ccc2ccccc2c1.
What is the InChIKey of propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate?
The InChIKey is BSYGCEHYBHHUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3/c1-3-10-20-17(19)12(2)16(18)15-9-8-13-6-4-5-7-14(13)11-15/h4-9,11,16,18H,2-3,10H2,1H3.
What are the key properties of propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate?
propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate has a molecular weight of 270.33 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[hydroxy(naphthalen-2-yl)methyl]prop-2-enoate is sourced from PubChem (CID 54768685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).