methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate

C12H18O2 — CID 11138012

IUPACmethyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate
SMILESCOC(=O)CC1CCC2=C1CCCC2
InChIInChI=1S/C12H18O2/c1-14-12(13)8-10-7-6-9-4-2-3-5-11(9)10/h10H,2-8H2,1H3
InChIKeyNVNWSNGBUKYQEP-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.83
Rot. Bonds2

About methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate

methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate (PubChem CID 11138012) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate
PubChem CID11138012
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Namemethyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate
SMILESCOC(=O)CC1CCC2=C1CCCC2
InChIInChI=1S/C12H18O2/c1-14-12(13)8-10-7-6-9-4-2-3-5-11(9)10/h10H,2-8H2,1H3
InChIKeyNVNWSNGBUKYQEP-UHFFFAOYSA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 20236378
3-Cyclohexene-1-carboxylic acid, 3,4-dimethyl-, methyl ester
CID 572667
Methyl 3-acetoxy-2-pentyl-2-cyclopentene-1-acetate
CID 11737253
Ethyl 2-(1-cyclohexenyl)butanoate
CID 294553
2-Cyclopentene-1-acetic acid, 3-(acetyloxy)-2-pentyl-, methyl ester
CID 165364867
methyl (1R,5R)-5-methoxy-2,3-dimethylcyclohex-2-ene-1-carboxylate
CID 14113158
Ethyl 3,4-dimethylcyclohex-3-ene-1-carboxylate
CID 14066616
methyl 8,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-2-carboxylate
CID 16205809
6,7-Dimethyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
CID 244764
(3,6,6-Trimethylcyclohex-2-enyl)acetic acid, methyl ester
CID 557298

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate?
The IUPAC name of methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate (CID 11138012) is methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate.
What is the SMILES notation for methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate?
The canonical SMILES for methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate is COC(=O)CC1CCC2=C1CCCC2.
What is the InChIKey of methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate?
The InChIKey is NVNWSNGBUKYQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-14-12(13)8-10-7-6-9-4-2-3-5-11(9)10/h10H,2-8H2,1H3.
What are the key properties of methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate?
methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate has a molecular weight of 194.27 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3,4,5,6,7-hexahydro-1H-inden-1-yl)acetate is sourced from PubChem (CID 11138012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).