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

C29H48O6 — CID 138529142

IUPAC[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COC)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C29H48O6/c1-5-6-7-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27(19-34-28(31)21(2)17-30)20-35-29(32)22(3)18-33-4/h23-27,30H,2-3,5-20H2,1,4H3
InChIKeyKMUULSHWZYYGJZ-UHFFFAOYSA-N
MW492.70 g/mol
LogP5.63
Rot. Bonds15

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

[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529142) has the molecular formula C29H48O6 and a molecular weight of 492.70 g/mol. Its IUPAC name is [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529142
Molecular FormulaC29H48O6
Molecular Weight492.70 g/mol
Exact Mass492.35
IUPAC Name[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(COC(=O)C(=C)COC)C1CCC(C2CCC(CCCCC)CC2)CC1
InChIInChI=1S/C29H48O6/c1-5-6-7-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27(19-34-28(31)21(2)17-30)20-35-29(32)22(3)18-33-4/h23-27,30H,2-3,5-20H2,1,4H3
InChIKeyKMUULSHWZYYGJZ-UHFFFAOYSA-N
XLogP5.63
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.70
LogP ≤ 55.63
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-(methoxymethyl)prop-2-enoate
CID 138529604
[3-methoxy-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282471
[3-(2-methylprop-2-enoyloxy)-2-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246186
[3-[2-(ethoxymethyl)prop-2-enoyloxy]-2-(4-pentylcyclohexyl)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710894
[3-[3-(hydroxymethyl)-2-oxobut-3-enoxy]-2-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411826
[2-[4-(4-pentylcyclohexyl)cyclohexyl]-4-prop-2-enoyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529668
[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
[4-[1,3-bis[2-(hydroxymethyl)prop-2-enoyloxy]propan-2-yl]cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 134245378
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylidenebutanoate
CID 138711008
[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

Frequently Asked Questions

What is the IUPAC name of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529142) is [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(COC(=O)C(=C)COC)C1CCC(C2CCC(CCCCC)CC2)CC1.
What is the InChIKey of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is KMUULSHWZYYGJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48O6/c1-5-6-7-8-23-9-11-24(12-10-23)25-13-15-26(16-14-25)27(19-34-28(31)21(2)17-30)20-35-29(32)22(3)18-33-4/h23-27,30H,2-3,5-20H2,1,4H3.
What are the key properties of [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 492.70 g/mol, XLogP of 5.63, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).