methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate

C16H19ClO3 — CID 82550425

IUPACmethyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C16H19ClO3/c1-20-16(19)8-4-7-15(18)13-9-11-5-2-3-6-12(11)10-14(13)17/h9-10H,2-8H2,1H3
InChIKeyATKGPHCBRDQGGY-UHFFFAOYSA-N
MW294.78 g/mol
LogP3.74
Rot. Bonds5

About methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate

methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate (PubChem CID 82550425) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate
PubChem CID82550425
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Namemethyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCCC(=O)c1cc2c(cc1Cl)CCCC2
InChIInChI=1S/C16H19ClO3/c1-20-16(19)8-4-7-15(18)13-9-11-5-2-3-6-12(11)10-14(13)17/h9-10H,2-8H2,1H3
InChIKeyATKGPHCBRDQGGY-UHFFFAOYSA-N
XLogP3.74
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate with MolForge

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Related Compounds

methyl 5-oxo-5-(2,4,5-trichlorophenyl)pentanoate
CID 82550932
methyl 6-(2,4-dichlorophenyl)-6-oxohexanoate
CID 146009606
methyl 6-(4-bromo-2-chlorophenyl)-6-oxohexanoate
CID 146010872
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
methyl 4-(2-chloro-5-fluoro-4-methylphenyl)-4-oxobutanoate
CID 116919205
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482
methyl 5-oxo-5-(2,4,6-trihydroxyphenyl)pentanoate
CID 96710201
methyl 4-(2-chloro-5-fluorophenyl)-4-oxobutanoate
CID 146009733
1-O-methyl 4-O-(5,6,7,8-tetrahydronaphthalen-2-yl) butanedioate
CID 94274501
1-(3-bromo-5,6,7,8-tetrahydronaphthalen-2-yl)pentan-1-one
CID 83988295
6-chloro-2,3-dihydro-1H-indene-5-carboxylic acid
CID 125449044
3-amino-1-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)propan-1-one
CID 117371031

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate (CID 82550425) is methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate is COC(=O)CCCC(=O)c1cc2c(cc1Cl)CCCC2.
What is the InChIKey of methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate?
The InChIKey is ATKGPHCBRDQGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-20-16(19)8-4-7-15(18)13-9-11-5-2-3-6-12(11)10-14(13)17/h9-10H,2-8H2,1H3.
What are the key properties of methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate?
methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate has a molecular weight of 294.78 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)-5-oxopentanoate is sourced from PubChem (CID 82550425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).