[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate

C14H18O5 — CID 15351525

IUPAC[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC/C=C/[C@@H](O)[C@@H](C)O)cc1
InChIInChI=1S/C14H18O5/c1-10(15)13(16)4-3-9-19-14(17)11-5-7-12(18-2)8-6-11/h3-8,10,13,15-16H,9H2,1-2H3/b4-3+/t10-,13-/m1/s1
InChIKeyRMKHKVWOAMWKPA-JZEAAEPLSA-N
MW266.29 g/mol
LogP1.15
Rot. Bonds6

About [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate

[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate (PubChem CID 15351525) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate
PubChem CID15351525
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC/C=C/[C@@H](O)[C@@H](C)O)cc1
InChIInChI=1S/C14H18O5/c1-10(15)13(16)4-3-9-19-14(17)11-5-7-12(18-2)8-6-11/h3-8,10,13,15-16H,9H2,1-2H3/b4-3+/t10-,13-/m1/s1
InChIKeyRMKHKVWOAMWKPA-JZEAAEPLSA-N
XLogP1.15
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
1-hydroxyethyl 4-methoxybenzoate
CID 67719638
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
[(Z)-3-methylbut-1-enyl] 4-methoxybenzoate
CID 135086590
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-methoxybenzoate
CID 154279201
8-(4-methoxybenzoyl)oxyoctyl 4-methoxybenzoate
CID 22375919
[2-(4-methoxyphenyl)-2-oxoethyl] 2-hydroxypropanoate
CID 70980265
[(E)-5-hydroxy-4-methylpent-2-enyl] benzoate
CID 101452233
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
[(E)-4-[bis(4-methoxyphenyl)-phenylmethoxy]but-2-enyl] benzoate
CID 102509769
[2-(4-methoxyphenyl)-2-oxoethyl] 4-(4-hydroxyphenyl)benzoate
CID 7133621
propan-2-yl 4-[(4-methoxybenzoyl)oxymethyl]benzoate
CID 925812

Frequently Asked Questions

What is the IUPAC name of [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate?
The IUPAC name of [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate (CID 15351525) is [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate.
What is the SMILES notation for [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate?
The canonical SMILES for [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate is COc1ccc(C(=O)OC/C=C/[C@@H](O)[C@@H](C)O)cc1.
What is the InChIKey of [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate?
The InChIKey is RMKHKVWOAMWKPA-JZEAAEPLSA-N. The full InChI is InChI=1S/C14H18O5/c1-10(15)13(16)4-3-9-19-14(17)11-5-7-12(18-2)8-6-11/h3-8,10,13,15-16H,9H2,1-2H3/b4-3+/t10-,13-/m1/s1.
What are the key properties of [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate?
[(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate has a molecular weight of 266.29 g/mol, XLogP of 1.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,4R,5R)-4,5-dihydroxyhex-2-enyl] 4-methoxybenzoate is sourced from PubChem (CID 15351525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).