ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate

C16H28O5 — CID 135077406

IUPACethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
SMILESCCOC(=O)/C=C\[C@H](OCOCCOC)C1CCCCC1
InChIInChI=1S/C16H28O5/c1-3-20-16(17)10-9-15(14-7-5-4-6-8-14)21-13-19-12-11-18-2/h9-10,14-15H,3-8,11-13H2,1-2H3/b10-9-/t15-/m0/s1
InChIKeyMBPDBWRDNBXEIE-KVPUOBJLSA-N
MW300.40 g/mol
LogP2.69
Rot. Bonds10

About ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate

ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate (PubChem CID 135077406) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate.

Molecular Properties

Compound Nameethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
PubChem CID135077406
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Nameethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate
SMILESCCOC(=O)/C=C\[C@H](OCOCCOC)C1CCCCC1
InChIInChI=1S/C16H28O5/c1-3-20-16(17)10-9-15(14-7-5-4-6-8-14)21-13-19-12-11-18-2/h9-10,14-15H,3-8,11-13H2,1-2H3/b10-9-/t15-/m0/s1
InChIKeyMBPDBWRDNBXEIE-KVPUOBJLSA-N
XLogP2.69
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,3E,8Z,10R)-2-methoxy-10-(2-methoxyethoxymethoxy)-12,15,15-trimethyl-6-oxabicyclo[9.3.1]pentadeca-3,8,11-trien-5-one
CID 53318466
ethyl (E)-3-[(2S,4R,6S)-6-hexyl-2-propan-2-yl-1,3-dioxan-4-yl]prop-2-enoate
CID 10519209
ethyl (E,4R)-4-(methoxymethoxy)octadec-2-enoate
CID 10714243
ethyl (2E,4R,6S,7S)-7-acetyloxy-6-(methoxymethoxy)-2,4-dimethylnona-2,8-dienoate
CID 11313440
(1S,2E,6R,12S,14R,15R)-14,15-dimethoxy-6,14,15-trimethyl-5,13,16-trioxabicyclo[10.4.0]hexadec-2-en-4-one
CID 11336816
ethyl (E,4S,8R)-10-(1,3-dioxolan-2-yl)-4-ethyl-8-methyldec-2-enoate
CID 24822385
ethyl (E,4S)-4-(methoxymethoxy)tridec-2-enoate
CID 56650371
[(2R)-2-cyclohexyl-5-oxo-2H-furan-3-yl] acetate
CID 102186232
Ethyl (2e,5s)-6-[(4r)-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhex-2-enoate
CID 129758290
[(3S,6S)-3-acetyloxy-6-(cyclohexylmethoxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134842719
[(1R)-1-cyclohexylprop-2-enyl] (E)-but-2-enoate
CID 134966786
ethyl (E,4R)-4-cyclohexyl-4-(oxan-2-yloxy)but-2-enoate
CID 135005484

Frequently Asked Questions

What is the IUPAC name of ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate?
The IUPAC name of ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate (CID 135077406) is ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate.
What is the SMILES notation for ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate?
The canonical SMILES for ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate is CCOC(=O)/C=C\[C@H](OCOCCOC)C1CCCCC1.
What is the InChIKey of ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate?
The InChIKey is MBPDBWRDNBXEIE-KVPUOBJLSA-N. The full InChI is InChI=1S/C16H28O5/c1-3-20-16(17)10-9-15(14-7-5-4-6-8-14)21-13-19-12-11-18-2/h9-10,14-15H,3-8,11-13H2,1-2H3/b10-9-/t15-/m0/s1.
What are the key properties of ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate?
ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate has a molecular weight of 300.40 g/mol, XLogP of 2.69, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z,4R)-4-cyclohexyl-4-(2-methoxyethoxymethoxy)but-2-enoate is sourced from PubChem (CID 135077406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).