[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate

C24H40O6 — CID 138710894

IUPAC[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COCC)C1CCC(CCCCC)CC1
InChIInChI=1S/C24H40O6/c1-5-7-8-9-20-10-12-21(13-11-20)22(16-29-23(26)18(3)14-25)17-30-24(27)19(4)15-28-6-2/h20-22,25H,3-17H2,1-2H3
InChIKeyYSCCXQGTOMFYDU-UHFFFAOYSA-N
MW424.58 g/mol
LogP4.22
Rot. Bonds15

About [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138710894) has the molecular formula C24H40O6 and a molecular weight of 424.58 g/mol. Its IUPAC name is [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138710894
Molecular FormulaC24H40O6
Molecular Weight424.58 g/mol
Exact Mass424.28
IUPAC Name[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COCC)C1CCC(CCCCC)CC1
InChIInChI=1S/C24H40O6/c1-5-7-8-9-20-10-12-21(13-11-20)22(16-29-23(26)18(3)14-25)17-30-24(27)19(4)15-28-6-2/h20-22,25H,3-17H2,1-2H3
InChIKeyYSCCXQGTOMFYDU-UHFFFAOYSA-N
XLogP4.22
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
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'}

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Related Compounds

[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[3-[3-(hydroxymethyl)-2-oxobut-3-enoxy]-2-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411826
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 134245378
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 138529604
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-(5,5,5-trifluoropentyl)cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525091
[2-[4-[3-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]-3-[2-(methoxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711628

Frequently Asked Questions

What is the IUPAC name of [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138710894) is [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)COCC)C1CCC(CCCCC)CC1.
What is the InChIKey of [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is YSCCXQGTOMFYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O6/c1-5-7-8-9-20-10-12-21(13-11-20)22(16-29-23(26)18(3)14-25)17-30-24(27)19(4)15-28-6-2/h20-22,25H,3-17H2,1-2H3.
What are the key properties of [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 424.58 g/mol, XLogP of 4.22, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138710894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).