2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate

C15H24O2 — CID 91754109

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C15H24O2/c1-6-12(3)14(16)17-15(4,5)13-9-7-11(2)8-10-13/h6-7,13H,8-10H2,1-5H3/b12-6+
InChIKeyXMZRVZZNEWGJSP-WUXMJOGZSA-N
MW236.35 g/mol
LogP4.02
Rot. Bonds3

About 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate (PubChem CID 91754109) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
PubChem CID91754109
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C)(C)C1CC=C(C)CC1
InChIInChI=1S/C15H24O2/c1-6-12(3)14(16)17-15(4,5)13-9-7-11(2)8-10-13/h6-7,13H,8-10H2,1-5H3/b12-6+
InChIKeyXMZRVZZNEWGJSP-WUXMJOGZSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl cyclopropanecarboxylate
CID 134301831
1-O-methyl 4-O-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl] butanedioate
CID 101137295
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 2,3,4,5,6-pentafluorobenzoate
CID 91711153
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
CID 154628440
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl formate
CID 16537
2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yl (E)-3-phenylprop-2-enoate
CID 20838599
[(2R,3S,4S,5R,6S)-5-acetyloxy-3-hydroxy-2-methyl-6-[2-[(1R)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]oxan-4-yl] (Z)-2-methylbut-2-enoate
CID 122180070
S-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yl] ethanethioate
CID 142090009
3,7-dimethylocta-1,6-dien-3-yl acetate;2-(4-methylcyclohex-3-en-1-yl)propan-2-yl acetate
CID 174813081
2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 23186359
2-[2-(4-methylcyclohex-3-en-1-yl)propan-2-yloxy]ethanol
CID 3016990
ethane;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol
CID 145316988

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate (CID 91754109) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(C)(C)C1CC=C(C)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate?
The InChIKey is XMZRVZZNEWGJSP-WUXMJOGZSA-N. The full InChI is InChI=1S/C15H24O2/c1-6-12(3)14(16)17-15(4,5)13-9-7-11(2)8-10-13/h6-7,13H,8-10H2,1-5H3/b12-6+.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate has a molecular weight of 236.35 g/mol, XLogP of 4.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91754109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).