(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate

C14H24O2 — CID 5366049

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-6,10-13H,7-9H2,1-4H3/b6-5+
InChIKeyDNVICYQGCINFSQ-AATRIKPKSA-N
MW224.34 g/mol
LogP3.57
Rot. Bonds3

About (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate

(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate (PubChem CID 5366049) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate
PubChem CID5366049
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate
SMILESC/C=C/C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-6,10-13H,7-9H2,1-4H3/b6-5+
InChIKeyDNVICYQGCINFSQ-AATRIKPKSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexylethyl 2-butenoate
CID 107073
2-Isopropyl-5-methylcyclohexyl 2-methylbut-2-enoate
CID 6437267
1-cyclohexylethyl (E)-but-2-enoate
CID 6437290
Menthol, fumarate (2:1), (1R,3R,4S)-
CID 5372421
Menthyl methacrylate
CID 586549
5-Methyl-2-(propan-2-yl)cyclohexyl 2-methylbut-2-enoate
CID 106815
(R)-5-[(1R)-Menthyloxy]-2(5H)-furanone
CID 20057208
4-methyl-2-[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 155528387
5-[(2-isopropyl-5-methylcyclohexyl)oxy]-2(5H)-furanone
CID 12889152
Menthyl acrylate
CID 544164
(-)-Dimenthyl fumarate
CID 10883708
(2R)-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2H-furan-5-one
CID 10988331

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate (CID 5366049) is (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate is C/C=C/C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate?
The InChIKey is DNVICYQGCINFSQ-AATRIKPKSA-N. The full InChI is InChI=1S/C14H24O2/c1-5-6-14(15)16-13-9-11(4)7-8-12(13)10(2)3/h5-6,10-13H,7-9H2,1-4H3/b6-5+.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate?
(5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate has a molecular weight of 224.34 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) (E)-but-2-enoate is sourced from PubChem (CID 5366049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).