methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate

C13H22O3 — CID 77074648

IUPACmethyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate
SMILESCOC(=O)C(C)=CCOC1CCC(C)CC1
InChIInChI=1S/C13H22O3/c1-10-4-6-12(7-5-10)16-9-8-11(2)13(14)15-3/h8,10,12H,4-7,9H2,1-3H3
InChIKeyGENFVBAGGWLBDX-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate

methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate (PubChem CID 77074648) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate
PubChem CID77074648
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namemethyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate
SMILESCOC(=O)C(C)=CCOC1CCC(C)CC1
InChIInChI=1S/C13H22O3/c1-10-4-6-12(7-5-10)16-9-8-11(2)13(14)15-3/h8,10,12H,4-7,9H2,1-3H3
InChIKeyGENFVBAGGWLBDX-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.70
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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Related Compounds

1-Ethylhexyl tiglate
CID 6008212
1-Cyclohexylethyl 2-butenoate
CID 107073
2-Isopropyl-5-methylcyclohexyl 2-methylbut-2-enoate
CID 6437267
1-cyclohexylethyl (E)-but-2-enoate
CID 6437290
5-Methyl-2-(propan-2-yl)cyclohexyl 2-methylbut-2-enoate
CID 106815
di(2-ethylhexyl) (2Z)-2-methyl-2-butenedioate
CID 86683840
octan-3-yl (Z)-2-methylbut-2-enoate
CID 131752217
2-Ethylhexyl crotonate
CID 6365470
2-Ethylhexyl 3-methyl-2-butenoate
CID 557730
2-Propenoic acid, 2-methyl-, cyclohexylmethyl ester
CID 9920551
cyclohexyl (E)-2-methylbut-2-enoate
CID 20183924
2-Ethylhexyl methylmethacrylate
CID 57009439

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate?
The IUPAC name of methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate (CID 77074648) is methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate.
What is the SMILES notation for methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate?
The canonical SMILES for methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate is COC(=O)C(C)=CCOC1CCC(C)CC1.
What is the InChIKey of methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate?
The InChIKey is GENFVBAGGWLBDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3/c1-10-4-6-12(7-5-10)16-9-8-11(2)13(14)15-3/h8,10,12H,4-7,9H2,1-3H3.
What are the key properties of methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate?
methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-(4-methylcyclohexyl)oxybut-2-enoate is sourced from PubChem (CID 77074648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).