[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate

C37H58O6 — CID 135247652

IUPAC[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCOC1CCC(c2ccc(C3CCC(C4CCC(OCOC)CC4)CC3)c(CCCCCCC)c2)CC1
InChIInChI=1S/C37H58O6/c1-4-5-6-7-8-9-33-24-32(30-16-21-35(22-17-30)42-26-43-37(39)27(2)38)18-23-36(33)31-12-10-28(11-13-31)29-14-19-34(20-15-29)41-25-40-3/h18,23-24,28-31,34-35,38H,2,4-17,19-22,25-26H2,1,3H3
InChIKeyOWZGCRVZQJXKRY-UHFFFAOYSA-N
MW598.87 g/mol
LogP9.27
Rot. Bonds16

About [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate

[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate (PubChem CID 135247652) has the molecular formula C37H58O6 and a molecular weight of 598.87 g/mol. Its IUPAC name is [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate.

Molecular Properties

Compound Name[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate
PubChem CID135247652
Molecular FormulaC37H58O6
Molecular Weight598.87 g/mol
Exact Mass598.42
IUPAC Name[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate
SMILESC=C(O)C(=O)OCOC1CCC(c2ccc(C3CCC(C4CCC(OCOC)CC4)CC3)c(CCCCCCC)c2)CC1
InChIInChI=1S/C37H58O6/c1-4-5-6-7-8-9-33-24-32(30-16-21-35(22-17-30)42-26-43-37(39)27(2)38)18-23-36(33)31-12-10-28(11-13-31)29-14-19-34(20-15-29)41-25-40-3/h18,23-24,28-31,34-35,38H,2,4-17,19-22,25-26H2,1,3H3
InChIKeyOWZGCRVZQJXKRY-UHFFFAOYSA-N
XLogP9.27
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate with MolForge

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Related Compounds

[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate
CID 142281392
[2-heptyl-4-[4-[3-heptyl-4-(trioxidanyl)phenyl]cyclohexyl]phenyl] 2-hydroxyprop-2-eneperoxoate;2-methylprop-2-en-1-ol
CID 142281391
4-(1,7-dimethoxyheptan-4-yl)-2-fluoro-1-[4-[4-(3-fluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]benzene
CID 145411451
[4-[3-fluoro-4-[4-[(2S)-2-fluorononanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorononanoate
CID 56622801
CID 145411450
CID 145411450
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711016
[4-[3-chloro-4-[4-[(2S)-2-fluorodecanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2S)-2-fluorodecanoate
CID 56618228
2-fluoro-4-(4-methoxycyclohexyl)-1-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 139457155
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
1-[[4-[4-[3-ethyl-4-(4-pentylcyclohexyl)phenyl]cyclohexyl]cyclohexyl]methyl-methylamino]prop-2-en-1-ol
CID 166645752
[4-[3-cyano-4-[4-(2-fluorodecanoyloxy)cyclohexyl]phenyl]cyclohexyl] 2-fluorodecanoate
CID 18960278
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758

Frequently Asked Questions

What is the IUPAC name of [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate?
The IUPAC name of [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate (CID 135247652) is [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate.
What is the SMILES notation for [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate?
The canonical SMILES for [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate is C=C(O)C(=O)OCOC1CCC(c2ccc(C3CCC(C4CCC(OCOC)CC4)CC3)c(CCCCCCC)c2)CC1.
What is the InChIKey of [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate?
The InChIKey is OWZGCRVZQJXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O6/c1-4-5-6-7-8-9-33-24-32(30-16-21-35(22-17-30)42-26-43-37(39)27(2)38)18-23-36(33)31-12-10-28(11-13-31)29-14-19-34(20-15-29)41-25-40-3/h18,23-24,28-31,34-35,38H,2,4-17,19-22,25-26H2,1,3H3.
What are the key properties of [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate?
[4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate has a molecular weight of 598.87 g/mol, XLogP of 9.27, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-heptyl-4-[4-[4-(methoxymethoxy)cyclohexyl]cyclohexyl]phenyl]cyclohexyl]oxymethyl 2-hydroxyprop-2-enoate is sourced from PubChem (CID 135247652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).