ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate

C19H28O2S — CID 67765371

IUPACethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate
SMILESCCOC(=O)C(CC1CCCC1)C1=CCC(SC2CC2)C=C1
InChIInChI=1S/C19H28O2S/c1-2-21-19(20)18(13-14-5-3-4-6-14)15-7-9-16(10-8-15)22-17-11-12-17/h7-9,14,16-18H,2-6,10-13H2,1H3
InChIKeyJAHHEUBRYYPYPZ-UHFFFAOYSA-N
MW320.50 g/mol
LogP4.90
Rot. Bonds7

About ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate

ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate (PubChem CID 67765371) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate
PubChem CID67765371
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Nameethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate
SMILESCCOC(=O)C(CC1CCCC1)C1=CCC(SC2CC2)C=C1
InChIInChI=1S/C19H28O2S/c1-2-21-19(20)18(13-14-5-3-4-6-14)15-7-9-16(10-8-15)22-17-11-12-17/h7-9,14,16-18H,2-6,10-13H2,1H3
InChIKeyJAHHEUBRYYPYPZ-UHFFFAOYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.50
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate?
The IUPAC name of ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate (CID 67765371) is ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate.
What is the SMILES notation for ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate?
The canonical SMILES for ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate is CCOC(=O)C(CC1CCCC1)C1=CCC(SC2CC2)C=C1.
What is the InChIKey of ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate?
The InChIKey is JAHHEUBRYYPYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-2-21-19(20)18(13-14-5-3-4-6-14)15-7-9-16(10-8-15)22-17-11-12-17/h7-9,14,16-18H,2-6,10-13H2,1H3.
What are the key properties of ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate?
ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate has a molecular weight of 320.50 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-cyclopentyl-2-(4-cyclopropylsulfanylcyclohexa-1,5-dien-1-yl)propanoate is sourced from PubChem (CID 67765371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).