trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

C24H30O4 — CID 57321645

IUPACtrans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC=Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=CC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C24H30O4/c1-7-15-9-8-10-17-16(15)11-13-19(17)27-22(26)21-18(24(21,5)6)12-14-20(25)28-23(2,3)4/h7-10,12,14,18-19,21H,1,11,13H2,2-6H3/t18-,19?,21-/m0/s1
InChIKeyODVPQEALJFMGPM-GCSLORGYSA-N
MW382.50 g/mol
LogP5.03
Rot. Bonds5

About trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate

trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (PubChem CID 57321645) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
PubChem CID57321645
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Nametrans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate
SMILESC=Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=CC(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C24H30O4/c1-7-15-9-8-10-17-16(15)11-13-19(17)27-22(26)21-18(24(21,5)6)12-14-20(25)28-23(2,3)4/h7-10,12,14,18-19,21H,1,11,13H2,2-6H3/t18-,19?,21-/m0/s1
InChIKeyODVPQEALJFMGPM-GCSLORGYSA-N
XLogP5.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate (CID 57321645) is trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is C=Cc1cccc2c1CCC2OC(=O)[C@@H]1[C@H](C=CC(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
The InChIKey is ODVPQEALJFMGPM-GCSLORGYSA-N. The full InChI is InChI=1S/C24H30O4/c1-7-15-9-8-10-17-16(15)11-13-19(17)27-22(26)21-18(24(21,5)6)12-14-20(25)28-23(2,3)4/h7-10,12,14,18-19,21H,1,11,13H2,2-6H3/t18-,19?,21-/m0/s1.
What are the key properties of trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate?
trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 5.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(4-ethenyl-2,3-dihydro-1H-inden-1-yl) (1R,3S)-2,2-dimethyl-3-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 57321645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).