6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate

C29H46O6 — CID 145217147

IUPAC6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC1COC(C2CCC(C3CCC(COC(=O)C=C)CC3)CC2)OC1
InChIInChI=1S/C29H46O6/c1-3-27(30)32-18-8-6-5-7-9-23-20-34-29(35-21-23)26-16-14-25(15-17-26)24-12-10-22(11-13-24)19-33-28(31)4-2/h3-4,22-26,29H,1-2,5-21H2
InChIKeyOSXJEQMEBUFKAQ-UHFFFAOYSA-N
MW490.68 g/mol
LogP6.00
Rot. Bonds13

About 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate

6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate (PubChem CID 145217147) has the molecular formula C29H46O6 and a molecular weight of 490.68 g/mol. Its IUPAC name is 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate
PubChem CID145217147
Molecular FormulaC29H46O6
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCC1COC(C2CCC(C3CCC(COC(=O)C=C)CC3)CC2)OC1
InChIInChI=1S/C29H46O6/c1-3-27(30)32-18-8-6-5-7-9-23-20-34-29(35-21-23)26-16-14-25(15-17-26)24-12-10-22(11-13-24)19-33-28(31)4-2/h3-4,22-26,29H,1-2,5-21H2
InChIKeyOSXJEQMEBUFKAQ-UHFFFAOYSA-N
XLogP6.00
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate with MolForge

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Related Compounds

6-(oxiran-2-ylmethoxy)hexyl prop-2-enoate
CID 87786721
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
5-[2-[4-(5-prop-2-enoyloxypentoxy)phenyl]-1,3-dioxan-5-yl]pentyl prop-2-enoate
CID 20607645
6-[6-[4-(6-prop-2-enoyloxyhexoxy)phenyl]oxan-3-yl]hexyl prop-2-enoate
CID 145217211
4-(oxetan-2-ylmethoxy)butyl prop-2-enoate
CID 172840371
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
6-prop-2-enoyloxyhexyl 4-pentylcyclohexane-1-carboxylate
CID 126578276
6-(5-cyclohexylpentylamino)hexyl prop-2-enoate
CID 70560531
[(2E)-2-(1-cyano-2-oxo-2-propoxyethylidene)-4-[4-[5-(6-prop-2-enoyloxyhexyl)-1,3-dioxan-2-yl]cyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 4-[5-(6-acetyloxyhexyl)-1,3-dioxan-2-yl]cyclohexane-1-carboxylate
CID 88877187
2-(oxan-2-yl)ethyl prop-2-enoate
CID 141407078
3-(3,4-dihydroxycyclohexyl)propyl prop-2-enoate
CID 141157724

Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate?
The IUPAC name of 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate (CID 145217147) is 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate.
What is the SMILES notation for 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate?
The canonical SMILES for 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate is C=CC(=O)OCCCCCCC1COC(C2CCC(C3CCC(COC(=O)C=C)CC3)CC2)OC1.
What is the InChIKey of 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate?
The InChIKey is OSXJEQMEBUFKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O6/c1-3-27(30)32-18-8-6-5-7-9-23-20-34-29(35-21-23)26-16-14-25(15-17-26)24-12-10-22(11-13-24)19-33-28(31)4-2/h3-4,22-26,29H,1-2,5-21H2.
What are the key properties of 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate?
6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate has a molecular weight of 490.68 g/mol, XLogP of 6.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-[4-(prop-2-enoyloxymethyl)cyclohexyl]cyclohexyl]-1,3-dioxan-5-yl]hexyl prop-2-enoate is sourced from PubChem (CID 145217147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).