ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate

C18H30O2 — CID 125480741

IUPACethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)C1=CC[C@H](C2CCCCC2)CC1
InChIInChI=1S/C18H30O2/c1-3-17(18(19)20-4-2)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h12,14-15,17H,3-11,13H2,1-2H3/t15-,17-/m0/s1
InChIKeyYTTGJHNWEQSMDR-RDJZCZTQSA-N
MW278.44 g/mol
LogP4.88
Rot. Bonds5

About ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate

ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate (PubChem CID 125480741) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate
PubChem CID125480741
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Nameethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)C1=CC[C@H](C2CCCCC2)CC1
InChIInChI=1S/C18H30O2/c1-3-17(18(19)20-4-2)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h12,14-15,17H,3-11,13H2,1-2H3/t15-,17-/m0/s1
InChIKeyYTTGJHNWEQSMDR-RDJZCZTQSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate?
The IUPAC name of ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate (CID 125480741) is ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate.
What is the SMILES notation for ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate?
The canonical SMILES for ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate is CCOC(=O)[C@@H](CC)C1=CC[C@H](C2CCCCC2)CC1.
What is the InChIKey of ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate?
The InChIKey is YTTGJHNWEQSMDR-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H30O2/c1-3-17(18(19)20-4-2)16-12-10-15(11-13-16)14-8-6-5-7-9-14/h12,14-15,17H,3-11,13H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate?
ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate has a molecular weight of 278.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate is sourced from PubChem (CID 125480741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).