ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate

C17H28O2 — CID 125480609

IUPACethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate
SMILESCCOC(=O)[C@@H](C)C1=CC[C@@H](C2(C)CCCC2)CC1
InChIInChI=1S/C17H28O2/c1-4-19-16(18)13(2)14-7-9-15(10-8-14)17(3)11-5-6-12-17/h7,13,15H,4-6,8-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyQKFQKBMXGFAHBP-DZGCQCFKSA-N
MW264.41 g/mol
LogP4.49
Rot. Bonds4

About ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate

ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate (PubChem CID 125480609) has the molecular formula C17H28O2 and a molecular weight of 264.41 g/mol. Its IUPAC name is ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate
PubChem CID125480609
Molecular FormulaC17H28O2
Molecular Weight264.41 g/mol
Exact Mass264.21
IUPAC Nameethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate
SMILESCCOC(=O)[C@@H](C)C1=CC[C@@H](C2(C)CCCC2)CC1
InChIInChI=1S/C17H28O2/c1-4-19-16(18)13(2)14-7-9-15(10-8-14)17(3)11-5-6-12-17/h7,13,15H,4-6,8-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyQKFQKBMXGFAHBP-DZGCQCFKSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(cyclohepten-1-yl)propanoate
CID 15353402
ethyl 2-[(1E)-cyclodecen-1-yl]propanoate
CID 15353405
ethyl 2-(cyclododecen-1-yl)propanoate
CID 57035955
ethyl 2-hydroxy-2-(4-methylcyclohexen-1-yl)acetate
CID 14954932
ethyl (2S)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
CID 10514981
ethyl (2R)-2-[(1S,3aS,7aR)-3a-methyl-7-oxo-2,3,4,5,6,7a-hexahydro-1H-inden-1-yl]propanoate
CID 10634586
ethyl (2S)-2-[(4R)-4-cyclohexylcyclohexen-1-yl]butanoate
CID 125480741
ethyl 2-(4-bromocyclohexa-1,3-dien-1-yl)propanoate
CID 142963466
ethyl 2-[[(1S,4aR,4bS)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carbonyl]amino]-3-hydroxypropanoate
CID 44592777
butyl 2-(3-propan-2-ylcyclopenten-1-yl)propanoate
CID 166064216
(E)-2-(4-methylcyclohexen-1-yl)hex-4-en-3-one
CID 69166945
ethyl 2-[(1S,2S)-2-methylcyclopentyl]propanoate
CID 10797593

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate (CID 125480609) is ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate is CCOC(=O)[C@@H](C)C1=CC[C@@H](C2(C)CCCC2)CC1.
What is the InChIKey of ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate?
The InChIKey is QKFQKBMXGFAHBP-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H28O2/c1-4-19-16(18)13(2)14-7-9-15(10-8-14)17(3)11-5-6-12-17/h7,13,15H,4-6,8-12H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate?
ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate has a molecular weight of 264.41 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[(4S)-4-(1-methylcyclopentyl)cyclohexen-1-yl]propanoate is sourced from PubChem (CID 125480609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).