1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate

C16H22O2 — CID 21304457

IUPAC1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC1CCc2ccccc2C1
InChIInChI=1S/C16H22O2/c1-11(2)12(3)16(17)18-15-9-8-13-6-4-5-7-14(13)10-15/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyABPMMCKHHYDPEI-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.38
Rot. Bonds3

About 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate

1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate (PubChem CID 21304457) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate.

Molecular Properties

Compound Name1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate
PubChem CID21304457
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate
SMILESCC(C)C(C)C(=O)OC1CCc2ccccc2C1
InChIInChI=1S/C16H22O2/c1-11(2)12(3)16(17)18-15-9-8-13-6-4-5-7-14(13)10-15/h4-7,11-12,15H,8-10H2,1-3H3
InChIKeyABPMMCKHHYDPEI-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate?
The IUPAC name of 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate (CID 21304457) is 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate.
What is the SMILES notation for 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate?
The canonical SMILES for 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate is CC(C)C(C)C(=O)OC1CCc2ccccc2C1.
What is the InChIKey of 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate?
The InChIKey is ABPMMCKHHYDPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-11(2)12(3)16(17)18-15-9-8-13-6-4-5-7-14(13)10-15/h4-7,11-12,15H,8-10H2,1-3H3.
What are the key properties of 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate?
1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate has a molecular weight of 246.35 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4-tetrahydronaphthalen-2-yl 2,3-dimethylbutanoate is sourced from PubChem (CID 21304457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).