methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate

C12H20O4 — CID 11020640

IUPACmethyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate
SMILESCO/C=C\C(C(=O)OC)C1(O)CCCCC1
InChIInChI=1S/C12H20O4/c1-15-9-6-10(11(13)16-2)12(14)7-4-3-5-8-12/h6,9-10,14H,3-5,7-8H2,1-2H3/b9-6-
InChIKeyFDEQRBDBSLTEAI-TWGQIWQCSA-N
MW228.29 g/mol
LogP1.63
Rot. Bonds4

About methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate

methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate (PubChem CID 11020640) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate
PubChem CID11020640
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Namemethyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate
SMILESCO/C=C\C(C(=O)OC)C1(O)CCCCC1
InChIInChI=1S/C12H20O4/c1-15-9-6-10(11(13)16-2)12(14)7-4-3-5-8-12/h6,9-10,14H,3-5,7-8H2,1-2H3/b9-6-
InChIKeyFDEQRBDBSLTEAI-TWGQIWQCSA-N
XLogP1.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 65087693
2-(1-hydroxycyclohexyl)-2-methoxyacetic acid
CID 142625258
methyl 2-amino-2-(1-methylcycloheptyl)acetate
CID 130949608
ethyl 4,4-difluoro-2-(1-hydroxycyclopentyl)but-3-enoate
CID 11107253
methyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)-3-methylbutanoate
CID 65087798
methyl 2-amino-2-(1-fluorocyclohexyl)acetate
CID 13204388
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
ethyl 2-fluoro-2-(1-hydroxycycloheptyl)acetate
CID 79366378
1-O-methyl 4-O-(1-methylcyclohexyl) 2,3-dimethylbutanedioate
CID 18731139
1-[(1S)-1-aminoethyl]cyclohexan-1-ol
CID 92975390
methyl 1-(1-hydroxycyclopentyl)cyclohexane-1-carboxylate
CID 10059596
methyl 3-(3-azaspiro[5.5]undecan-3-yl)-2-methylbutanoate
CID 79414044

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate?
The IUPAC name of methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate (CID 11020640) is methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate.
What is the SMILES notation for methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate?
The canonical SMILES for methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate is CO/C=C\C(C(=O)OC)C1(O)CCCCC1.
What is the InChIKey of methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate?
The InChIKey is FDEQRBDBSLTEAI-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H20O4/c1-15-9-6-10(11(13)16-2)12(14)7-4-3-5-8-12/h6,9-10,14H,3-5,7-8H2,1-2H3/b9-6-.
What are the key properties of methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate?
methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(1-hydroxycyclohexyl)-4-methoxybut-3-enoate is sourced from PubChem (CID 11020640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).