1-O-methyl 4-O-naphthalen-1-yl butanedioate

C15H14O4 — CID 6611153

IUPAC1-O-methyl 4-O-naphthalen-1-yl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C15H14O4/c1-18-14(16)9-10-15(17)19-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3
InChIKeyPPHSTLJFVDOSFW-UHFFFAOYSA-N
MW258.27 g/mol
LogP2.70
Rot. Bonds4

About 1-O-methyl 4-O-naphthalen-1-yl butanedioate

1-O-methyl 4-O-naphthalen-1-yl butanedioate (PubChem CID 6611153) has the molecular formula C15H14O4 and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-O-methyl 4-O-naphthalen-1-yl butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-naphthalen-1-yl butanedioate
PubChem CID6611153
Molecular FormulaC15H14O4
Molecular Weight258.27 g/mol
Exact Mass258.09
IUPAC Name1-O-methyl 4-O-naphthalen-1-yl butanedioate
SMILESCOC(=O)CCC(=O)Oc1cccc2ccccc12
InChIInChI=1S/C15H14O4/c1-18-14(16)9-10-15(17)19-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3
InChIKeyPPHSTLJFVDOSFW-UHFFFAOYSA-N
XLogP2.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dinaphthalen-1-yl dodecanedioate
CID 14512922
naphthalen-1-yl 2-methoxyacetate
CID 19894343
naphthalen-1-yl 2-methoxyacetate;hydrochloride
CID 19894342
naphthalen-1-yl 2-chloroacetate
CID 588968
5-O-(dimethylamino) 1-O-naphthalen-1-yl pentanedioate
CID 175099618
naphthalen-1-yl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 8779641
1-O-(2-fluorophenyl) 5-O-naphthalen-1-yl pentanedioate
CID 91718911
5-O-naphthalen-1-yl 1-O-propyl pentanedioate
CID 91708094
naphthalen-1-yl N-methylcarbamate
CID 23447097
naphthalen-1-yl 2-(4-methoxyphenoxy)acetate
CID 7913820
methyl 3-[(2-naphthalen-1-yloxyacetyl)amino]propanoate
CID 26635464
4-O-(2,3-dimethylphenyl) 1-O-methyl butanedioate
CID 94263255

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-naphthalen-1-yl butanedioate?
The IUPAC name of 1-O-methyl 4-O-naphthalen-1-yl butanedioate (CID 6611153) is 1-O-methyl 4-O-naphthalen-1-yl butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-naphthalen-1-yl butanedioate?
The canonical SMILES for 1-O-methyl 4-O-naphthalen-1-yl butanedioate is COC(=O)CCC(=O)Oc1cccc2ccccc12.
What is the InChIKey of 1-O-methyl 4-O-naphthalen-1-yl butanedioate?
The InChIKey is PPHSTLJFVDOSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O4/c1-18-14(16)9-10-15(17)19-13-8-4-6-11-5-2-3-7-12(11)13/h2-8H,9-10H2,1H3.
What are the key properties of 1-O-methyl 4-O-naphthalen-1-yl butanedioate?
1-O-methyl 4-O-naphthalen-1-yl butanedioate has a molecular weight of 258.27 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-naphthalen-1-yl butanedioate is sourced from PubChem (CID 6611153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).