1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate

C15H18O4 — CID 94274501

IUPAC1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
SMILESCOC(=O)CCC(=O)Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C15H18O4/c1-18-14(16)8-9-15(17)19-13-7-6-11-4-2-3-5-12(11)10-13/h6-7,10H,2-5,8-9H2,1H3
InChIKeyJNTFBVGOQQPQPR-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.42
Rot. Bonds4

About 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate

1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate (PubChem CID 94274501) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
PubChem CID94274501
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
SMILESCOC(=O)CCC(=O)Oc1ccc2c(c1)CCCC2
InChIInChI=1S/C15H18O4/c1-18-14(16)8-9-15(17)19-13-7-6-11-4-2-3-5-12(11)10-13/h6-7,10H,2-5,8-9H2,1H3
InChIKeyJNTFBVGOQQPQPR-UHFFFAOYSA-N
XLogP2.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.42
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

5,6,7,8-tetrahydronaphthalen-2-yl 2-methoxyacetate
CID 110493686
2,3-dihydro-1H-inden-5-yl 5-(ethylamino)-5-oxopentanoate
CID 71988360
methyl 2-(2,3-dihydro-1H-inden-5-yloxy)acetate
CID 43082820
2,3-dihydro-1H-inden-5-yl 3-[(4-ethylphenyl)sulfonylamino]propanoate
CID 67677254
5,6,7,8-tetrahydronaphthalen-2-yl 2-(4-ethylphenoxy)acetate
CID 110493680
5,6,7,8-tetrahydronaphthalen-2-yl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 110493689
5,6,7,8-tetrahydronaphthalen-2-yl N-tert-butylcarbamate
CID 11311209
methyl 3-(2,3-dihydro-1H-inden-5-ylsulfonyl)propanoate
CID 43330679
methyl 3-[2-(2,3-dihydro-1H-inden-5-yl)ethylamino]propanoate
CID 115232486
methyl 4-[2-(2,3-dihydro-1H-inden-5-yloxy)acetyl]oxybenzoate
CID 2677869
2,3-dihydro-1H-inden-5-yl N-propan-2-ylcarbamate
CID 127549123
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
CID 110493634

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate?
The IUPAC name of 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate (CID 94274501) is 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate.
What is the SMILES notation for 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate?
The canonical SMILES for 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate is COC(=O)CCC(=O)Oc1ccc2c(c1)CCCC2.
What is the InChIKey of 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate?
The InChIKey is JNTFBVGOQQPQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-18-14(16)8-9-15(17)19-13-7-6-11-4-2-3-5-12(11)10-13/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate?
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate has a molecular weight of 262.31 g/mol, XLogP of 2.42, 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-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate is sourced from PubChem (CID 94274501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).