7-O-naphthalen-2-yl 1-O-pentyl heptanedioate

C22H28O4 — CID 91718857

IUPAC7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
SMILESCCCCCOC(=O)CCCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H28O4/c1-2-3-9-16-25-21(23)12-5-4-6-13-22(24)26-20-15-14-18-10-7-8-11-19(18)17-20/h7-8,10-11,14-15,17H,2-6,9,12-13,16H2,1H3
InChIKeyKPHDHDFOGQBVAH-UHFFFAOYSA-N
MW356.46 g/mol
LogP5.43
Rot. Bonds11

About 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate

7-O-naphthalen-2-yl 1-O-pentyl heptanedioate (PubChem CID 91718857) has the molecular formula C22H28O4 and a molecular weight of 356.46 g/mol. Its IUPAC name is 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate.

Molecular Properties

Compound Name7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
PubChem CID91718857
Molecular FormulaC22H28O4
Molecular Weight356.46 g/mol
Exact Mass356.20
IUPAC Name7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
SMILESCCCCCOC(=O)CCCCCC(=O)Oc1ccc2ccccc2c1
InChIInChI=1S/C22H28O4/c1-2-3-9-16-25-21(23)12-5-4-6-13-22(24)26-20-15-14-18-10-7-8-11-19(18)17-20/h7-8,10-11,14-15,17H,2-6,9,12-13,16H2,1H3
InChIKeyKPHDHDFOGQBVAH-UHFFFAOYSA-N
XLogP5.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.46
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

naphthalen-2-yl hexadecanoate;phenyl hexadecanoate
CID 157132352
6-O-phenyl 1-O-undecyl hexanedioate
CID 91713633
1-O-(8-chlorooctyl) 5-O-naphthalen-2-yl pentanedioate
CID 91718745
6-O-(4-methoxyphenyl) 1-O-octyl hexanedioate
CID 91712340
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-heptyl 10-O-(3-methylphenyl) decanedioate
CID 91704301
10-O-(3-methylphenyl) 1-O-pentyl decanedioate
CID 91704298
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
7-O-(3,4-dichlorophenyl) 1-O-pentyl heptanedioate
CID 91712685
1-O-decyl 7-O-(3,4-dichlorophenyl) heptanedioate
CID 91718263
5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978

Frequently Asked Questions

What is the IUPAC name of 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate?
The IUPAC name of 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate (CID 91718857) is 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate.
What is the SMILES notation for 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate?
The canonical SMILES for 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate is CCCCCOC(=O)CCCCCC(=O)Oc1ccc2ccccc2c1.
What is the InChIKey of 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate?
The InChIKey is KPHDHDFOGQBVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4/c1-2-3-9-16-25-21(23)12-5-4-6-13-22(24)26-20-15-14-18-10-7-8-11-19(18)17-20/h7-8,10-11,14-15,17H,2-6,9,12-13,16H2,1H3.
What are the key properties of 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate?
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate has a molecular weight of 356.46 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-naphthalen-2-yl 1-O-pentyl heptanedioate is sourced from PubChem (CID 91718857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).