ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate

C13H21BrO3 — CID 102070633

IUPACethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Br)[C@H](O)C1CCCCC1
InChIInChI=1S/C13H21BrO3/c1-2-17-12(15)9-8-11(14)13(16)10-6-4-3-5-7-10/h8-11,13,16H,2-7H2,1H3/b9-8+/t11-,13+/m0/s1
InChIKeyYYKJRZRQQIYIBF-MDQMCFMNSA-N
MW305.21 g/mol
LogP2.81
Rot. Bonds5

About ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate

ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate (PubChem CID 102070633) has the molecular formula C13H21BrO3 and a molecular weight of 305.21 g/mol. Its IUPAC name is ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate
PubChem CID102070633
Molecular FormulaC13H21BrO3
Molecular Weight305.21 g/mol
Exact Mass304.07
IUPAC Nameethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate
SMILESCCOC(=O)/C=C/[C@H](Br)[C@H](O)C1CCCCC1
InChIInChI=1S/C13H21BrO3/c1-2-17-12(15)9-8-11(14)13(16)10-6-4-3-5-7-10/h8-11,13,16H,2-7H2,1H3/b9-8+/t11-,13+/m0/s1
InChIKeyYYKJRZRQQIYIBF-MDQMCFMNSA-N
XLogP2.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E,4R)-4-(cyclohexylamino)pent-2-enoate
CID 46200258
ethyl 4-(cyclohexylamino)pent-2-enoate
CID 75145895
ethyl (E)-4-(cyclohexylamino)pent-2-enoate
CID 131740586
ethyl 4-hydroxyhex-2-enoate
CID 568162
ethyl (3R)-3-[cyclohexyl(hydroxy)methyl]-2-hydroxypent-4-enoate
CID 23778511
diethyl 2-[cyclopentyl(hydroxy)methyl]propanedioate
CID 55071984
ethyl (E)-4-bromohex-2-enoate
CID 15382776
ethyl 4-bromohex-2-enoate
CID 54551136
2-bromopropane;diethyl but-2-enedioate
CID 158645585
ethyl 3-cycloheptyl-2-formamido-3-hydroxypropanoate
CID 66205924
ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate?
The IUPAC name of ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate (CID 102070633) is ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate.
What is the SMILES notation for ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate?
The canonical SMILES for ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate is CCOC(=O)/C=C/[C@H](Br)[C@H](O)C1CCCCC1.
What is the InChIKey of ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate?
The InChIKey is YYKJRZRQQIYIBF-MDQMCFMNSA-N. The full InChI is InChI=1S/C13H21BrO3/c1-2-17-12(15)9-8-11(14)13(16)10-6-4-3-5-7-10/h8-11,13,16H,2-7H2,1H3/b9-8+/t11-,13+/m0/s1.
What are the key properties of ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate?
ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate has a molecular weight of 305.21 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S,5R)-4-bromo-5-cyclohexyl-5-hydroxypent-2-enoate is sourced from PubChem (CID 102070633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).