methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate

C24H30O4 — CID 11682417

IUPACmethyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
SMILESCCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)OC
InChIInChI=1S/C24H30O4/c1-3-4-11-16-28-23-18-20-13-10-9-12-19(20)17-21(23)22(25)14-7-5-6-8-15-24(26)27-2/h9-10,12-13,17-18,22,25H,3-4,6,8,11,14-16H2,1-2H3
InChIKeyYACUEJKKHDKKTC-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.18
Rot. Bonds10

About methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate

methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate (PubChem CID 11682417) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate.

Molecular Properties

Compound Namemethyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
PubChem CID11682417
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namemethyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate
SMILESCCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)OC
InChIInChI=1S/C24H30O4/c1-3-4-11-16-28-23-18-20-13-10-9-12-19(20)17-21(23)22(25)14-7-5-6-8-15-24(26)27-2/h9-10,12-13,17-18,22,25H,3-4,6,8,11,14-16H2,1-2H3
InChIKeyYACUEJKKHDKKTC-UHFFFAOYSA-N
XLogP5.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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1,1'-(2-Methyl-1,4-naphthalenediyl) dibutanoate
CID 40747
4-hydroxy-3-[(4-hydroxy-6,7-dimethyl-2-oxo-2H-chromen-3-yl)methyl]-6,7-dimethyl-2H-chromen-2-one
CID 54736430
LG100754
CID 6442223
2-(6-Methoxynaphthalen-2-yl)butanoic acid
CID 13292509
4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one
CID 54736423
Beta-naphthylacetic acids derivative 1
CID 66706413
Rac-naproxen 2-propyl ester
CID 11254291
2,3-Dihydroxypropyl 2-(6-methoxynaphthalen-2-yl)propanoate
CID 38104
2-Hydroxyethyl naproxenate
CID 60457

Frequently Asked Questions

What is the IUPAC name of methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
The IUPAC name of methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate (CID 11682417) is methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate.
What is the SMILES notation for methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
The canonical SMILES for methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate is CCCCCOc1cc2ccccc2cc1C(O)CC#CCCCC(=O)OC.
What is the InChIKey of methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
The InChIKey is YACUEJKKHDKKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-4-11-16-28-23-18-20-13-10-9-12-19(20)17-21(23)22(25)14-7-5-6-8-15-24(26)27-2/h9-10,12-13,17-18,22,25H,3-4,6,8,11,14-16H2,1-2H3.
What are the key properties of methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate?
methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate has a molecular weight of 382.50 g/mol, XLogP of 5.18, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-hydroxy-8-(3-pentoxynaphthalen-2-yl)oct-5-ynoate is sourced from PubChem (CID 11682417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).