5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate

C18H18O2 — CID 110493634

IUPAC5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C18H18O2/c1-13-5-4-8-16(11-13)18(19)20-17-10-9-14-6-2-3-7-15(14)12-17/h4-5,8-12H,2-3,6-7H2,1H3
InChIKeyPPWJWGFQJNAWOP-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.09
Rot. Bonds2

About 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate

5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate (PubChem CID 110493634) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate.

Molecular Properties

Compound Name5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
PubChem CID110493634
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate
SMILESCc1cccc(C(=O)Oc2ccc3c(c2)CCCC3)c1
InChIInChI=1S/C18H18O2/c1-13-5-4-8-16(11-13)18(19)20-17-10-9-14-6-2-3-7-15(14)12-17/h4-5,8-12H,2-3,6-7H2,1H3
InChIKeyPPWJWGFQJNAWOP-UHFFFAOYSA-N
XLogP4.09
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dihydroxyphenyl) 3-methylbenzoate
CID 139941776
[4-acetyl-3-(3-methylbenzoyl)oxyphenyl] 3-methylbenzoate
CID 52916414
(4-acetylphenyl) 3-methylbenzoate
CID 795319
[3-[[3-(3-methylbenzoyl)oxyphenyl]methyl]phenyl] 3-methylbenzoate
CID 54351534
[4-[9-[4-(3-methylbenzoyl)oxyphenyl]fluoren-9-yl]phenyl] 3-methylbenzoate
CID 3091653
5,6,7,8-tetrahydronaphthalen-2-yl 2-methoxyacetate
CID 110493686
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
(3-methylbenzoyl) 3-methylbenzenecarboperoxoate;1,2-xylene
CID 175518678
5,6,7,8-tetrahydronaphthalen-2-yl 2-(2,3-dimethylphenoxy)acetate
CID 110493676
bis(3,4-dimethylphenyl) benzene-1,3-dicarboxylate
CID 3126003
5,6,7,8-tetrahydronaphthalen-2-yl 2-(4-ethylphenoxy)acetate
CID 110493680
[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] 3-methylbenzoate
CID 21337971

Frequently Asked Questions

What is the IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate?
The IUPAC name of 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate (CID 110493634) is 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate.
What is the SMILES notation for 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate?
The canonical SMILES for 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate is Cc1cccc(C(=O)Oc2ccc3c(c2)CCCC3)c1.
What is the InChIKey of 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate?
The InChIKey is PPWJWGFQJNAWOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-13-5-4-8-16(11-13)18(19)20-17-10-9-14-6-2-3-7-15(14)12-17/h4-5,8-12H,2-3,6-7H2,1H3.
What are the key properties of 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate?
5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate has a molecular weight of 266.34 g/mol, XLogP of 4.09, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydronaphthalen-2-yl 3-methylbenzoate is sourced from PubChem (CID 110493634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).