2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate

C40H58O8 — CID 142282622

IUPAC2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
SMILESC=C(CCOc1cc(OCCOC(=O)C(=C)CC(CO)CO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1)CC(CO)CO
InChIInChI=1S/C40H58O8/c1-4-5-6-7-31-8-10-34(11-9-31)35-12-14-36(15-13-35)37-22-38(46-17-16-29(2)20-32(25-41)26-42)24-39(23-37)47-18-19-48-40(45)30(3)21-33(27-43)28-44/h12-15,22-24,31-34,41-44H,2-11,16-21,25-28H2,1H3
InChIKeyMJERZGSSGYTYRS-UHFFFAOYSA-N
MW666.90 g/mol
LogP6.99
Rot. Bonds23

About 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate

2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate (PubChem CID 142282622) has the molecular formula C40H58O8 and a molecular weight of 666.90 g/mol. Its IUPAC name is 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate.

Molecular Properties

Compound Name2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
PubChem CID142282622
Molecular FormulaC40H58O8
Molecular Weight666.90 g/mol
Exact Mass666.41
IUPAC Name2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
SMILESC=C(CCOc1cc(OCCOC(=O)C(=C)CC(CO)CO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1)CC(CO)CO
InChIInChI=1S/C40H58O8/c1-4-5-6-7-31-8-10-34(11-9-31)35-12-14-36(15-13-35)37-22-38(46-17-16-29(2)20-32(25-41)26-42)24-39(23-37)47-18-19-48-40(45)30(3)21-33(27-43)28-44/h12-15,22-24,31-34,41-44H,2-11,16-21,25-28H2,1H3
InChIKeyMJERZGSSGYTYRS-UHFFFAOYSA-N
XLogP6.99
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 56.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[3-[2-(4,4-dihydroxy-2-methylidenebutanoyl)oxyethoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethoxycarbonyl]but-3-enoic acid
CID 134245161
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
[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
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244900
2-[3-[2-(1,3-dihydroxy-2-methylpropoxy)ethoxy]-5-[4-[4-(4-fluorobutyl)cyclohexyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275779
2-[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethoxy]-5-[4-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 134246660
4-[3-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-5-(2-methoxyethoxy)phenoxy]-2-methylidenebutan-1-ol
CID 142281782
[2-methyl-2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)phenyl]butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529750
[2-[4-(4-heptylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxymethyl)butyl] 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate
CID 138529746
2-[3-[3-(hydroxymethyl)but-3-enoxy]-5-[4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]cyclohexa-1,5-dien-1-yl]phenoxy]ethyl prop-2-enoate
CID 142282569

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
The IUPAC name of 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate (CID 142282622) is 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate.
What is the SMILES notation for 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
The canonical SMILES for 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate is C=C(CCOc1cc(OCCOC(=O)C(=C)CC(CO)CO)cc(-c2ccc(C3CCC(CCCCC)CC3)cc2)c1)CC(CO)CO.
What is the InChIKey of 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
The InChIKey is MJERZGSSGYTYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58O8/c1-4-5-6-7-31-8-10-34(11-9-31)35-12-14-36(15-13-35)37-22-38(46-17-16-29(2)20-32(25-41)26-42)24-39(23-37)47-18-19-48-40(45)30(3)21-33(27-43)28-44/h12-15,22-24,31-34,41-44H,2-11,16-21,25-28H2,1H3.
What are the key properties of 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate?
2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate has a molecular weight of 666.90 g/mol, XLogP of 6.99, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-hydroxy-5-(hydroxymethyl)-3-methylidenehexoxy]-5-[4-(4-pentylcyclohexyl)phenyl]phenoxy]ethyl 5-hydroxy-4-(hydroxymethyl)-2-methylidenepentanoate is sourced from PubChem (CID 142282622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).