2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate

C14H18O4 — CID 90192242

IUPAC2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
SMILESCC/C=C\CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H18O4/c1-2-3-4-5-14(17)18-9-8-11-6-7-12(15)13(16)10-11/h3-4,6-7,10,15-16H,2,5,8-9H2,1H3/b4-3-
InChIKeyRTPJCKSVLMDGMI-ARJAWSKDSA-N
MW250.29 g/mol
LogP2.54
Rot. Bonds6

About 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate

2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate (PubChem CID 90192242) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate.

Molecular Properties

Compound Name2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
PubChem CID90192242
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate
SMILESCC/C=C\CC(=O)OCCc1ccc(O)c(O)c1
InChIInChI=1S/C14H18O4/c1-2-3-4-5-14(17)18-9-8-11-6-7-12(15)13(16)10-11/h3-4,6-7,10,15-16H,2,5,8-9H2,1H3/b4-3-
InChIKeyRTPJCKSVLMDGMI-ARJAWSKDSA-N
XLogP2.54
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydroxyphenyl)propyl (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 11282406
2-(3,4-dihydroxyphenyl)ethyl hydrogen carbonate
CID 163076711
2-phenylethyl 2-(3,4-dihydroxyphenyl)acetate
CID 138558195
2-(3-hydroxy-4-methylphenyl)ethyl 3-[3-[2-(3,4-dihydroxyphenyl)ethoxy]-3-oxopropyl]sulfanylpropanoate
CID 158529671
2-[3,4-bis[[(5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoyl]oxy]phenyl]ethyl (5E,8E,11E,14E,17E)-icosa-5,8,11,14,17-pentaenoate
CID 21044050
(Z)-3-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-2,4-diformylhex-4-enoic acid
CID 163397180
2-(4-hydroxy-3-methoxyphenyl)ethyl octacosanoate
CID 101421508
2-(3,4-dihydroxyphenyl)ethyl 4-(bromomethyl)benzoate
CID 121459680
(E)-4-[2-[(3Z,6Z,9Z,12Z,15Z,18Z)-henicosa-3,6,9,12,15,18-hexaenoyl]oxyethoxy]-4-oxobut-2-enoic acid
CID 118562744
2-(3,4-dihydroxyphenyl)ethyl 2-[(5Z)-5-ethylidene-2-hydroxyoxan-4-yl]acetate
CID 122374766
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
2-[3-(4-ethoxy-4-oxobut-1-enyl)-4-hydroxyphenyl]acetic acid
CID 170796708

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate?
The IUPAC name of 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate (CID 90192242) is 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate.
What is the SMILES notation for 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate?
The canonical SMILES for 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate is CC/C=C\CC(=O)OCCc1ccc(O)c(O)c1.
What is the InChIKey of 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate?
The InChIKey is RTPJCKSVLMDGMI-ARJAWSKDSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-3-4-5-14(17)18-9-8-11-6-7-12(15)13(16)10-11/h3-4,6-7,10,15-16H,2,5,8-9H2,1H3/b4-3-.
What are the key properties of 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate?
2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate has a molecular weight of 250.29 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydroxyphenyl)ethyl (Z)-hex-3-enoate is sourced from PubChem (CID 90192242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).