ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate

C17H26O3 — CID 166628768

IUPACethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\C(=O)C[C@@]2(C)[C@H](C)CC[C@@]2(C)[C@@H]1C
InChIInChI=1S/C17H26O3/c1-6-20-15(19)9-13-12(3)16(4)8-7-11(2)17(16,5)10-14(13)18/h9,11-12H,6-8,10H2,1-5H3/b13-9-/t11-,12-,16+,17+/m1/s1
InChIKeySXMCJLAOFUFIAJ-RKRSCZTASA-N
MW278.39 g/mol
LogP3.53
Rot. Bonds2

About ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate

ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate (PubChem CID 166628768) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate
PubChem CID166628768
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Nameethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate
SMILESCCOC(=O)/C=C1\C(=O)C[C@@]2(C)[C@H](C)CC[C@@]2(C)[C@@H]1C
InChIInChI=1S/C17H26O3/c1-6-20-15(19)9-13-12(3)16(4)8-7-11(2)17(16,5)10-14(13)18/h9,11-12H,6-8,10H2,1-5H3/b13-9-/t11-,12-,16+,17+/m1/s1
InChIKeySXMCJLAOFUFIAJ-RKRSCZTASA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate (CID 166628768) is ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate is CCOC(=O)/C=C1\C(=O)C[C@@]2(C)[C@H](C)CC[C@@]2(C)[C@@H]1C.
What is the InChIKey of ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate?
The InChIKey is SXMCJLAOFUFIAJ-RKRSCZTASA-N. The full InChI is InChI=1S/C17H26O3/c1-6-20-15(19)9-13-12(3)16(4)8-7-11(2)17(16,5)10-14(13)18/h9,11-12H,6-8,10H2,1-5H3/b13-9-/t11-,12-,16+,17+/m1/s1.
What are the key properties of ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate?
ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate has a molecular weight of 278.39 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(1R,3aS,4S,7aS)-1,3a,4,7a-tetramethyl-6-oxo-2,3,4,7-tetrahydro-1H-inden-5-ylidene]acetate is sourced from PubChem (CID 166628768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).