trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one

C20H27ClO2 — CID 100995607

IUPACtrans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one
SMILESC=C(Oc1ccc(Cl)cc1)[C@@H]1C(=O)CC[C@H]1CCCCCCC
InChIInChI=1S/C20H27ClO2/c1-3-4-5-6-7-8-16-9-14-19(22)20(16)15(2)23-18-12-10-17(21)11-13-18/h10-13,16,20H,2-9,14H2,1H3/t16-,20+/m1/s1
InChIKeyCMFJSSUYIXGRCW-UZLBHIALSA-N
MW334.89 g/mol
LogP6.19
Rot. Bonds9

About trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one

trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one (PubChem CID 100995607) has the molecular formula C20H27ClO2 and a molecular weight of 334.89 g/mol. Its IUPAC name is trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one
PubChem CID100995607
Molecular FormulaC20H27ClO2
Molecular Weight334.89 g/mol
Exact Mass334.17
IUPAC Nametrans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one
SMILESC=C(Oc1ccc(Cl)cc1)[C@@H]1C(=O)CC[C@H]1CCCCCCC
InChIInChI=1S/C20H27ClO2/c1-3-4-5-6-7-8-16-9-14-19(22)20(16)15(2)23-18-12-10-17(21)11-13-18/h10-13,16,20H,2-9,14H2,1H3/t16-,20+/m1/s1
InChIKeyCMFJSSUYIXGRCW-UZLBHIALSA-N
XLogP6.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.89
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one?
The IUPAC name of trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one (CID 100995607) is trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one.
What is the SMILES notation for trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one?
The canonical SMILES for trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one is C=C(Oc1ccc(Cl)cc1)[C@@H]1C(=O)CC[C@H]1CCCCCCC.
What is the InChIKey of trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one?
The InChIKey is CMFJSSUYIXGRCW-UZLBHIALSA-N. The full InChI is InChI=1S/C20H27ClO2/c1-3-4-5-6-7-8-16-9-14-19(22)20(16)15(2)23-18-12-10-17(21)11-13-18/h10-13,16,20H,2-9,14H2,1H3/t16-,20+/m1/s1.
What are the key properties of trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one?
trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one has a molecular weight of 334.89 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2-[1-(4-chlorophenoxy)ethenyl]-3-heptylcyclopentan-1-one is sourced from PubChem (CID 100995607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).