trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one

C25H36Cl2O2 — CID 11812213

IUPACtrans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESC=CCC[C@@H]1C(=O)C(Cl)(Cl)[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H36Cl2O2/c1-9-10-11-19-23(28)25(26,27)24(19)29-17(8)22-20(15(4)5)12-18(14(2)3)13-21(22)16(6)7/h9,12-17,19,24H,1,10-11H2,2-8H3/t17-,19+,24-/m0/s1
InChIKeyFBHKSQMKLMKELC-PDOGEWKWSA-N
MW439.47 g/mol
LogP7.84
Rot. Bonds9

About trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one

trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (PubChem CID 11812213) has the molecular formula C25H36Cl2O2 and a molecular weight of 439.47 g/mol. Its IUPAC name is trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.

Molecular Properties

Compound Nametrans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
PubChem CID11812213
Molecular FormulaC25H36Cl2O2
Molecular Weight439.47 g/mol
Exact Mass438.21
IUPAC Nametrans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one
SMILESC=CCC[C@@H]1C(=O)C(Cl)(Cl)[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C25H36Cl2O2/c1-9-10-11-19-23(28)25(26,27)24(19)29-17(8)22-20(15(4)5)12-18(14(2)3)13-21(22)16(6)7/h9,12-17,19,24H,1,10-11H2,2-8H3/t17-,19+,24-/m0/s1
InChIKeyFBHKSQMKLMKELC-PDOGEWKWSA-N
XLogP7.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The IUPAC name of trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one (CID 11812213) is trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one.
What is the SMILES notation for trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The canonical SMILES for trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is C=CCC[C@@H]1C(=O)C(Cl)(Cl)[C@H]1O[C@@H](C)c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
The InChIKey is FBHKSQMKLMKELC-PDOGEWKWSA-N. The full InChI is InChI=1S/C25H36Cl2O2/c1-9-10-11-19-23(28)25(26,27)24(19)29-17(8)22-20(15(4)5)12-18(14(2)3)13-21(22)16(6)7/h9,12-17,19,24H,1,10-11H2,2-8H3/t17-,19+,24-/m0/s1.
What are the key properties of trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one?
trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one has a molecular weight of 439.47 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,4S)-4-but-3-enyl-2,2-dichloro-3-[(1S)-1-[2,4,6-tri(propan-2-yl)phenyl]ethoxy]cyclobutan-1-one is sourced from PubChem (CID 11812213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).