5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate

C22H24O4 — CID 91717290

IUPAC5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C22H24O4/c1-3-8-20(4-2)26-22(24)12-7-11-21(23)25-16-17-13-14-18-9-5-6-10-19(18)15-17/h5-6,9-10,13-15,20H,4,7,11-12,16H2,1-2H3
InChIKeyTZEMLAQECHQFNH-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.40
Rot. Bonds8

About 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate

5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate (PubChem CID 91717290) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate.

Molecular Properties

Compound Name5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
PubChem CID91717290
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
SMILESCC#CC(CC)OC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C22H24O4/c1-3-8-20(4-2)26-22(24)12-7-11-21(23)25-16-17-13-14-18-9-5-6-10-19(18)15-17/h5-6,9-10,13-15,20H,4,7,11-12,16H2,1-2H3
InChIKeyTZEMLAQECHQFNH-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-hex-4-yn-3-yl 1-O-[(3-phenoxyphenyl)methyl] pentanedioate
CID 91728340
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate
CID 91717323
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
5-O-hex-4-yn-3-yl 1-O-pentyl pentanedioate
CID 91708747
1-O-(cyclohexylmethyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717151
1-O-(naphthalen-2-ylmethyl) 5-O-(2,3,4-trifluorophenyl) pentanedioate
CID 91717224
4-O-(2,2-dichloroethyl) 1-O-(naphthalen-2-ylmethyl) butanedioate
CID 91717334

Frequently Asked Questions

What is the IUPAC name of 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The IUPAC name of 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate (CID 91717290) is 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate.
What is the SMILES notation for 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The canonical SMILES for 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate is CC#CC(CC)OC(=O)CCCC(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate?
The InChIKey is TZEMLAQECHQFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-3-8-20(4-2)26-22(24)12-7-11-21(23)25-16-17-13-14-18-9-5-6-10-19(18)15-17/h5-6,9-10,13-15,20H,4,7,11-12,16H2,1-2H3.
What are the key properties of 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate?
5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate has a molecular weight of 352.43 g/mol, XLogP of 4.40, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate is sourced from PubChem (CID 91717290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).