ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate

C18H32O4 — CID 10686584

IUPACethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate
SMILESC=C(O[C@H]1CCCC[C@@H]1O)[C@](CC)(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-6-18(12-13(3)4,17(20)21-7-2)14(5)22-16-11-9-8-10-15(16)19/h13,15-16,19H,5-12H2,1-4H3/t15-,16-,18-/m0/s1
InChIKeyDNFNNBQPYVBUMX-BQFCYCMXSA-N
MW312.45 g/mol
LogP3.83
Rot. Bonds8

About ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate

ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate (PubChem CID 10686584) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate
PubChem CID10686584
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nameethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate
SMILESC=C(O[C@H]1CCCC[C@@H]1O)[C@](CC)(CC(C)C)C(=O)OCC
InChIInChI=1S/C18H32O4/c1-6-18(12-13(3)4,17(20)21-7-2)14(5)22-16-11-9-8-10-15(16)19/h13,15-16,19H,5-12H2,1-4H3/t15-,16-,18-/m0/s1
InChIKeyDNFNNBQPYVBUMX-BQFCYCMXSA-N
XLogP3.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 53.83
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

ethyl (2S)-2-benzyl-3-[(1S,2S)-2-hydroxycyclohexyl]oxy-2-methylbut-3-enoate
CID 14915683
ethyl (2S)-2-acetyl-2-ethyl-4-methylpentanoate
CID 10488829
potassium 2-ethoxycarbonyl-2-ethyl-4-methylpentanoate
CID 23672133
ethyl prop-2-enoate;(2-hydroxycyclohexyl) 2,2-dimethylbutanoate
CID 91133199
diethyl 2-cyclohexyl-3-methyl-2-(2-methylpropyl)butanedioate
CID 174616353
diethyl 2-cyclopentyl-2-(2-methylpropyl)propanedioate
CID 70189214
ethyl 2-(cyclopentylamino)-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868165
ethyl 2-(2-hydroxycyclohexyl)-2-methylpropanoate
CID 165348974
diethyl 2-but-3-enyl-2-(2-methylpropyl)propanedioate
CID 113360252
diethyl 2-(2-methylpropyl)-2-prop-2-ynylpropanedioate
CID 103972782
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
2-ethoxycarbonyl-2-(2-methylpropyl)pent-4-enoic acid
CID 103973920

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate (CID 10686584) is ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate.
What is the SMILES notation for ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate is C=C(O[C@H]1CCCC[C@@H]1O)[C@](CC)(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate?
The InChIKey is DNFNNBQPYVBUMX-BQFCYCMXSA-N. The full InChI is InChI=1S/C18H32O4/c1-6-18(12-13(3)4,17(20)21-7-2)14(5)22-16-11-9-8-10-15(16)19/h13,15-16,19H,5-12H2,1-4H3/t15-,16-,18-/m0/s1.
What are the key properties of ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate?
ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate has a molecular weight of 312.45 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-ethyl-2-[1-[(1S,2S)-2-hydroxycyclohexyl]oxyethenyl]-4-methylpentanoate is sourced from PubChem (CID 10686584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).