3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate

C12H20O4 — CID 141157724

IUPAC3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1CCC(O)C(O)C1
InChIInChI=1S/C12H20O4/c1-2-12(15)16-7-3-4-9-5-6-10(13)11(14)8-9/h2,9-11,13-14H,1,3-8H2
InChIKeyXCBBGDFCVSZOEX-UHFFFAOYSA-N
MW228.29 g/mol
LogP1.02
Rot. Bonds5

About 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate

3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate (PubChem CID 141157724) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate.

Molecular Properties

Compound Name3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
PubChem CID141157724
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
SMILESC=CC(=O)OCCCC1CCC(O)C(O)C1
InChIInChI=1S/C12H20O4/c1-2-12(15)16-7-3-4-9-5-6-10(13)11(14)8-9/h2,9-11,13-14H,1,3-8H2
InChIKeyXCBBGDFCVSZOEX-UHFFFAOYSA-N
XLogP1.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
2-(3-hydroxycyclohexyl)ethyl prop-2-enoate
CID 171776027
8-(3,4-dihydroxycyclohexyl)octyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 59015366
cyclohexyl 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 21461607
3-[4-[1-methyl-4-(3-prop-2-enoyloxypropyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 89276186
[3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 70118742
[(2R,3R)-3-[4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexanecarbonyl]oxy-1,4-dioxan-2-yl] 4-[2-[4-(3-prop-2-enoyloxypropyl)cyclohexyl]ethyl]cyclohexane-1-carboxylate
CID 67660691
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
azane;3-prop-2-enoyloxypropyl prop-2-enoate
CID 162679005
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
(3-hydroxy-4-methylcyclohexyl)methyl prop-2-enoate
CID 58890213

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate?
The IUPAC name of 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate (CID 141157724) is 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate.
What is the SMILES notation for 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate?
The canonical SMILES for 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate is C=CC(=O)OCCCC1CCC(O)C(O)C1.
What is the InChIKey of 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate?
The InChIKey is XCBBGDFCVSZOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-2-12(15)16-7-3-4-9-5-6-10(13)11(14)8-9/h2,9-11,13-14H,1,3-8H2.
What are the key properties of 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate?
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate has a molecular weight of 228.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate is sourced from PubChem (CID 141157724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).