ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate

C29H42O4 — CID 98103129

IUPACethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
SMILESCCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C29H42O4/c1-9-13-29(24(32)33-10-2,16-18-20-11-14-27(7,22(18)30)25(20,3)4)17-19-21-12-15-28(8,23(19)31)26(21,5)6/h16-17,20-21H,9-15H2,1-8H3/b18-16-,19-17-/t20-,21-,27-,28-/m1/s1
InChIKeyUQYDBFYSEFZXKP-UVGYRGNZSA-N
MW454.65 g/mol
LogP6.24
Rot. Bonds6

About ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate

ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate (PubChem CID 98103129) has the molecular formula C29H42O4 and a molecular weight of 454.65 g/mol. Its IUPAC name is ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate.

Molecular Properties

Compound Nameethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
PubChem CID98103129
Molecular FormulaC29H42O4
Molecular Weight454.65 g/mol
Exact Mass454.31
IUPAC Nameethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate
SMILESCCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC
InChIInChI=1S/C29H42O4/c1-9-13-29(24(32)33-10-2,16-18-20-11-14-27(7,22(18)30)25(20,3)4)17-19-21-12-15-28(8,23(19)31)26(21,5)6/h16-17,20-21H,9-15H2,1-8H3/b18-16-,19-17-/t20-,21-,27-,28-/m1/s1
InChIKeyUQYDBFYSEFZXKP-UVGYRGNZSA-N
XLogP6.24
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 56.24
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 ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The IUPAC name of ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate (CID 98103129) is ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate.
What is the SMILES notation for ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The canonical SMILES for ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate is CCCC(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)(/C=C1\C(=O)[C@@]2(C)CC[C@H]1C2(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
The InChIKey is UQYDBFYSEFZXKP-UVGYRGNZSA-N. The full InChI is InChI=1S/C29H42O4/c1-9-13-29(24(32)33-10-2,16-18-20-11-14-27(7,22(18)30)25(20,3)4)17-19-21-12-15-28(8,23(19)31)26(21,5)6/h16-17,20-21H,9-15H2,1-8H3/b18-16-,19-17-/t20-,21-,27-,28-/m1/s1.
What are the key properties of ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate?
ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate has a molecular weight of 454.65 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-bis[(Z)-[(1S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene]methyl]pentanoate is sourced from PubChem (CID 98103129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).