[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

C33H56O6 — CID 138529811

IUPAC[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCC)(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C33H56O6/c1-5-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)33(20-6-2,23-38-31(36)25(3)21-34)24-39-32(37)26(4)22-35/h27-30,34-35H,3-24H2,1-2H3
InChIKeyMOHVYHLRIZWVOH-UHFFFAOYSA-N
MW548.81 g/mol
LogP6.93
Rot. Bonds18

About [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate

[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529811) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529811
Molecular FormulaC33H56O6
Molecular Weight548.81 g/mol
Exact Mass548.41
IUPAC Name[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCC)(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCCCC)CC2)CC1
InChIInChI=1S/C33H56O6/c1-5-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)33(20-6-2,23-38-31(36)25(3)21-34)24-39-32(37)26(4)22-35/h27-30,34-35H,3-24H2,1-2H3
InChIKeyMOHVYHLRIZWVOH-UHFFFAOYSA-N
XLogP6.93
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 56.93
H-Bond Donors ≤ 52
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

[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-2-methyl-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2,2-dimethylpropanoate
CID 138529447
[2-ethyl-2-(2-hydroxyprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411275
[2-(2-methylprop-2-enoyloxymethyl)-2-[4-(4-pentylcyclohexyl)cyclohexyl]hexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139524924
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[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
[2-ethyl-2-hydroxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylprop-2-enoate
CID 145411469
[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylcyclohexyl)cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529142
[2-(methoxymethyl)-2-[4-(4-pentylphenyl)cyclohexyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411512
[2-[4-(4-heptylcyclohexyl)phenyl]-3-hydroxy-2-methylpropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411625
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128

Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529811) is [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCC)(COC(=O)C(=C)CO)C1CCC(C2CCC(CCCCCCC)CC2)CC1.
What is the InChIKey of [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is MOHVYHLRIZWVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56O6/c1-5-7-8-9-10-11-27-12-14-28(15-13-27)29-16-18-30(19-17-29)33(20-6-2,23-38-31(36)25(3)21-34)24-39-32(37)26(4)22-35/h27-30,34-35H,3-24H2,1-2H3.
What are the key properties of [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate?
[2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 548.81 g/mol, XLogP of 6.93, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-heptylcyclohexyl)cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]pentyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).