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

C16H26O2 — CID 125480749

IUPACethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
SMILESCCOC(=O)CC1=CC[C@@H](C2CCCCC2)CC1
InChIInChI=1S/C16H26O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h8,14-15H,2-7,9-12H2,1H3/t15-/m1/s1
InChIKeyZYBFNXBWLCGNQL-OAHLLOKOSA-N
MW250.38 g/mol
LogP4.25
Rot. Bonds4

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

ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate (PubChem CID 125480749) has the molecular formula C16H26O2 and a molecular weight of 250.38 g/mol. Its IUPAC name is ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
PubChem CID125480749
Molecular FormulaC16H26O2
Molecular Weight250.38 g/mol
Exact Mass250.19
IUPAC Nameethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate
SMILESCCOC(=O)CC1=CC[C@@H](C2CCCCC2)CC1
InChIInChI=1S/C16H26O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h8,14-15H,2-7,9-12H2,1H3/t15-/m1/s1
InChIKeyZYBFNXBWLCGNQL-OAHLLOKOSA-N
XLogP4.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.38
LogP ≤ 54.25
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 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate?
The IUPAC name of ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate (CID 125480749) is ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate?
The canonical SMILES for ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate is CCOC(=O)CC1=CC[C@@H](C2CCCCC2)CC1.
What is the InChIKey of ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate?
The InChIKey is ZYBFNXBWLCGNQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H26O2/c1-2-18-16(17)12-13-8-10-15(11-9-13)14-6-4-3-5-7-14/h8,14-15H,2-7,9-12H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate?
ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate has a molecular weight of 250.38 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4S)-4-cyclohexylcyclohexen-1-yl]acetate is sourced from PubChem (CID 125480749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).