1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate

C24H30O4 — CID 91717323

IUPAC1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C24H30O4/c1-3-5-6-12-22(4-2)28-24(26)14-9-13-23(25)27-18-19-15-16-20-10-7-8-11-21(20)17-19/h4,7-8,10-11,15-17,22H,2-3,5-6,9,12-14,18H2,1H3
InChIKeyQMQATFFPEQDZTB-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.73
Rot. Bonds12

About 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate

1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate (PubChem CID 91717323) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate.

Molecular Properties

Compound Name1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate
PubChem CID91717323
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OCc1ccc2ccccc2c1
InChIInChI=1S/C24H30O4/c1-3-5-6-12-22(4-2)28-24(26)14-9-13-23(25)27-18-19-15-16-20-10-7-8-11-21(20)17-19/h4,7-8,10-11,15-17,22H,2-3,5-6,9,12-14,18H2,1H3
InChIKeyQMQATFFPEQDZTB-UHFFFAOYSA-N
XLogP5.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-O-(naphthalen-2-ylmethyl) 1-O-nonyl pentanedioate
CID 91707978
5-O-(2-methylpropyl) 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717144
1-O-(naphthalen-2-ylmethyl) 4-O-pentan-3-yl butanedioate
CID 91717333
5-O-hex-4-yn-3-yl 1-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717290
naphthalen-2-ylmethyl 4-methylpentanoate
CID 135060928
1-O-(8-chlorooctyl) 5-O-(naphthalen-2-ylmethyl) pentanedioate
CID 91717152
naphthalen-2-ylmethyl propanoate;hydrochloride
CID 174398920
benzyl 12-hexanoyloxyoctadecanoate
CID 171545043
1-O-heptan-2-yl 4-O-oct-1-en-3-yl butanedioate
CID 91702070
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 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate?
The IUPAC name of 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate (CID 91717323) is 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate.
What is the SMILES notation for 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate?
The canonical SMILES for 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OCc1ccc2ccccc2c1.
What is the InChIKey of 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate?
The InChIKey is QMQATFFPEQDZTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-3-5-6-12-22(4-2)28-24(26)14-9-13-23(25)27-18-19-15-16-20-10-7-8-11-21(20)17-19/h4,7-8,10-11,15-17,22H,2-3,5-6,9,12-14,18H2,1H3.
What are the key properties of 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate?
1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate has a molecular weight of 382.50 g/mol, XLogP of 5.73, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(naphthalen-2-ylmethyl) 5-O-oct-1-en-3-yl pentanedioate is sourced from PubChem (CID 91717323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).