methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate

C15H18O3 — CID 16758531

IUPACmethyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
SMILESCOC(=O)C/C=C1\c2ccccc2[C@H](OC)[C@H]1C
InChIInChI=1S/C15H18O3/c1-10-11(8-9-14(16)17-2)12-6-4-5-7-13(12)15(10)18-3/h4-8,10,15H,9H2,1-3H3/b11-8-/t10-,15+/m0/s1
InChIKeyBAHWNFBCNAWEMW-KGNMDHSFSA-N
MW246.31 g/mol
LogP2.97
Rot. Bonds3

About methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate

methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate (PubChem CID 16758531) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate.

Molecular Properties

Compound Namemethyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
PubChem CID16758531
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Namemethyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate
SMILESCOC(=O)C/C=C1\c2ccccc2[C@H](OC)[C@H]1C
InChIInChI=1S/C15H18O3/c1-10-11(8-9-14(16)17-2)12-6-4-5-7-13(12)15(10)18-3/h4-8,10,15H,9H2,1-3H3/b11-8-/t10-,15+/m0/s1
InChIKeyBAHWNFBCNAWEMW-KGNMDHSFSA-N
XLogP2.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
The IUPAC name of methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate (CID 16758531) is methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate.
What is the SMILES notation for methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
The canonical SMILES for methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate is COC(=O)C/C=C1\c2ccccc2[C@H](OC)[C@H]1C.
What is the InChIKey of methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
The InChIKey is BAHWNFBCNAWEMW-KGNMDHSFSA-N. The full InChI is InChI=1S/C15H18O3/c1-10-11(8-9-14(16)17-2)12-6-4-5-7-13(12)15(10)18-3/h4-8,10,15H,9H2,1-3H3/b11-8-/t10-,15+/m0/s1.
What are the key properties of methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate?
methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate has a molecular weight of 246.31 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3Z)-3-[(2S,3R)-3-methoxy-2-methyl-2,3-dihydroinden-1-ylidene]propanoate is sourced from PubChem (CID 16758531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).