tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate

C20H24O3 — CID 102309018

IUPACtert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c(CCCO)ccc2ccccc12
InChIInChI=1S/C20H24O3/c1-20(2,3)23-19(22)13-12-18-16(8-6-14-21)11-10-15-7-4-5-9-17(15)18/h4-5,7,9-13,21H,6,8,14H2,1-3H3/b13-12+
InChIKeyNUNITFPEROVISE-OUKQBFOZSA-N
MW312.41 g/mol
LogP4.12
Rot. Bonds5

About tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate

tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate (PubChem CID 102309018) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate
PubChem CID102309018
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Nametert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1c(CCCO)ccc2ccccc12
InChIInChI=1S/C20H24O3/c1-20(2,3)23-19(22)13-12-18-16(8-6-14-21)11-10-15-7-4-5-9-17(15)18/h4-5,7,9-13,21H,6,8,14H2,1-3H3/b13-12+
InChIKeyNUNITFPEROVISE-OUKQBFOZSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.12
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

(2R)-2-(2-methylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 44570285
(2R)-2-(4-methylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 44570286
2-(Naphthalen-2-ylmethyl)-2,3-dihydropyran-6-one
CID 56658285
(1R,2R,3E,7R,11E,13S,15S)-2,15-dihydroxy-7-(2-naphthalen-1-ylethyl)-6-oxabicyclo[11.3.0]hexadeca-3,11-dien-5-one
CID 71763649
2-(4-Propylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 132607316
2-(1,2,3,4-Tetrahydrophenanthren-9-yl)-2,3-dihydropyran-6-one
CID 132607318
2-(4-Butylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 137648588
2-(4-Ethylnaphthalen-1-yl)-2,3-dihydropyran-6-one
CID 137649078
(2R)-2-naphthalen-2-yl-2,3-dihydropyran-6-one
CID 25211073
(2R)-4-[(3E)-4,8-dimethylnona-3,7-dienyl]-2-naphthalen-2-yl-2H-furan-5-one
CID 122662630
(2S)-2-naphthalen-2-yl-2,3-dihydropyran-6-one
CID 15605794
Tanzawaic acid D
CID 10401745

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate (CID 102309018) is tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1c(CCCO)ccc2ccccc12.
What is the InChIKey of tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate?
The InChIKey is NUNITFPEROVISE-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H24O3/c1-20(2,3)23-19(22)13-12-18-16(8-6-14-21)11-10-15-7-4-5-9-17(15)18/h4-5,7,9-13,21H,6,8,14H2,1-3H3/b13-12+.
What are the key properties of tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate?
tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate has a molecular weight of 312.41 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2-(3-hydroxypropyl)naphthalen-1-yl]prop-2-enoate is sourced from PubChem (CID 102309018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).