[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

C31H38O6 — CID 134244900

IUPAC[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1
InChIInChI=1S/C31H38O6/c1-4-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-28(36-30(34)21(2)19-32)18-29(17-27)37-31(35)22(3)20-33/h12-18,23-24,32-33H,2-11,19-20H2,1H3
InChIKeyJMYVESHMCIDNMJ-UHFFFAOYSA-N
MW506.64 g/mol
LogP6.12
Rot. Bonds12

About [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate

[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134244900) has the molecular formula C31H38O6 and a molecular weight of 506.64 g/mol. Its IUPAC name is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134244900
Molecular FormulaC31H38O6
Molecular Weight506.64 g/mol
Exact Mass506.27
IUPAC Name[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1
InChIInChI=1S/C31H38O6/c1-4-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-28(36-30(34)21(2)19-32)18-29(17-27)37-31(35)22(3)20-33/h12-18,23-24,32-33H,2-11,19-20H2,1H3
InChIKeyJMYVESHMCIDNMJ-UHFFFAOYSA-N
XLogP6.12
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.64
LogP ≤ 56.12
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(hydroxymethyl)buta-1,3-dien-2-yloxymethoxy]-5-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]methyl 2-(hydroxymethyl)prop-2-enoate
CID 161330207
[7-[4-(4-heptylcyclohexyl)phenyl]-4-[2-(hydroxymethyl)prop-2-enoyloxy]naphthalen-2-yl] 2-(hydroxymethyl)prop-2-enoate
CID 135164114
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135164111
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[2-methyl-4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134244892
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[4-(4-prop-2-enoyloxyphenyl)-2-[4-(4-propylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668025
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 142282622
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283

Frequently Asked Questions

What is the IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate (CID 134244900) is [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)Oc1cc(OC(=O)C(=C)CO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1.
What is the InChIKey of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is JMYVESHMCIDNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O6/c1-4-5-6-7-23-8-10-24(11-9-23)25-12-14-26(15-13-25)27-16-28(36-30(34)21(2)19-32)18-29(17-27)37-31(35)22(3)20-33/h12-18,23-24,32-33H,2-11,19-20H2,1H3.
What are the key properties of [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 506.64 g/mol, XLogP of 6.12, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134244900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).