2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate

C44H68O10S — CID 155017750

IUPAC2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)COCS(CCCOc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)(CCOC(=O)C(=C)CO)CCOC(=O)C(=C)CO
InChIInChI=1S/C44H68O10S/c1-5-6-7-9-36-10-12-37(13-11-36)38-14-16-39(17-15-38)40-18-20-41(21-19-40)52-22-8-25-55(26-23-53-43(49)34(3)29-46,27-24-54-44(50)35(4)30-47)32-51-31-42(48)33(2)28-45/h18-21,36-39,45-47H,2-17,22-32H2,1H3
InChIKeySXPGCKVCZDERLN-UHFFFAOYSA-N
MW789.08 g/mol
LogP7.20
Rot. Bonds27

About 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate

2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate (PubChem CID 155017750) has the molecular formula C44H68O10S and a molecular weight of 789.08 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate
PubChem CID155017750
Molecular FormulaC44H68O10S
Molecular Weight789.08 g/mol
Exact Mass788.45
IUPAC Name2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)COCS(CCCOc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)(CCOC(=O)C(=C)CO)CCOC(=O)C(=C)CO
InChIInChI=1S/C44H68O10S/c1-5-6-7-9-36-10-12-37(13-11-36)38-14-16-39(17-15-38)40-18-20-41(21-19-40)52-22-8-25-55(26-23-53-43(49)34(3)29-46,27-24-54-44(50)35(4)30-47)32-51-31-42(48)33(2)28-45/h18-21,36-39,45-47H,2-17,22-32H2,1H3
InChIKeySXPGCKVCZDERLN-UHFFFAOYSA-N
XLogP7.20
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.08
LogP ≤ 57.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate with MolForge

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Related Compounds

3-[4-[2-ethoxy-3-[4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propoxy]phenyl]-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]propyl 2-(hydroxymethyl)prop-2-enoate
CID 154609909
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246128
[2-(2-methylprop-2-enoyloxymethyl)-3-[4-(4-pentylcyclohexyl)phenoxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529515
2-[3-(2-methoxyethoxy)-5-(4-pentylcyclohexyl)phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 145275825
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-pentylcyclohexyl)cyclohexyl]phenol;3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propan-1-ol
CID 159280590
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019591
[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
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]octan-1-ol
CID 154928109

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate (CID 155017750) is 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)COCS(CCCOc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1)(CCOC(=O)C(=C)CO)CCOC(=O)C(=C)CO.
What is the InChIKey of 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is SXPGCKVCZDERLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H68O10S/c1-5-6-7-9-36-10-12-37(13-11-36)38-14-16-39(17-15-38)40-18-20-41(21-19-40)52-22-8-25-55(26-23-53-43(49)34(3)29-46,27-24-54-44(50)35(4)30-47)32-51-31-42(48)33(2)28-45/h18-21,36-39,45-47H,2-17,22-32H2,1H3.
What are the key properties of 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate?
2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 789.08 g/mol, XLogP of 7.20, 27 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)-2-oxobut-3-enoxy]methyl-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-[3-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenoxy]propyl]-λ4-sulfanyl]ethyl 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 155017750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).