2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate

C18H30O3 — CID 89091481

IUPAC2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1CC(C)[C@@H](C)CC1CC(=O)CC
InChIInChI=1S/C18H30O3/c1-6-17(19)11-16-10-14(5)13(4)9-15(16)7-8-21-18(20)12(2)3/h13-16H,2,6-11H2,1,3-5H3/t13?,14-,15?,16?/m0/s1
InChIKeyQKDYXOCWLLAFEK-KXVRIMHRSA-N
MW294.44 g/mol
LogP4.16
Rot. Bonds7

About 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate

2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate (PubChem CID 89091481) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate
PubChem CID89091481
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC1CC(C)[C@@H](C)CC1CC(=O)CC
InChIInChI=1S/C18H30O3/c1-6-17(19)11-16-10-14(5)13(4)9-15(16)7-8-21-18(20)12(2)3/h13-16H,2,6-11H2,1,3-5H3/t13?,14-,15?,16?/m0/s1
InChIKeyQKDYXOCWLLAFEK-KXVRIMHRSA-N
XLogP4.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate (CID 89091481) is 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCC1CC(C)[C@@H](C)CC1CC(=O)CC.
What is the InChIKey of 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate?
The InChIKey is QKDYXOCWLLAFEK-KXVRIMHRSA-N. The full InChI is InChI=1S/C18H30O3/c1-6-17(19)11-16-10-14(5)13(4)9-15(16)7-8-21-18(20)12(2)3/h13-16H,2,6-11H2,1,3-5H3/t13?,14-,15?,16?/m0/s1.
What are the key properties of 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate?
2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate has a molecular weight of 294.44 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-4,5-dimethyl-2-(2-oxobutyl)cyclohexyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 89091481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).