2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate

C41H68O5 — CID 145275859

IUPAC2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate
SMILESC=C(/C=C(\C=C/CCC(CCCC)CCC1CCC(CCCCC)CC1)C(/C=C(\C=C\O)OCCOC(C)=O)=C/CCOC)CC
InChIInChI=1S/C41H68O5/c1-7-10-12-17-37-22-25-38(26-23-37)24-21-36(16-11-8-2)18-13-14-19-39(32-34(4)9-3)40(20-15-29-44-6)33-41(27-28-42)46-31-30-45-35(5)43/h14,19-20,27-28,32-33,36-38,42H,4,7-13,15-18,21-26,29-31H2,1-3,5-6H3/b19-14-,28-27+,39-32+,40-20+,41-33+
InChIKeyMVWYOEZNSDHYMK-YPPFWGLESA-N
MW640.99 g/mol
LogP11.69
Rot. Bonds26

About 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate

2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate (PubChem CID 145275859) has the molecular formula C41H68O5 and a molecular weight of 640.99 g/mol. Its IUPAC name is 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate.

Molecular Properties

Compound Name2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate
PubChem CID145275859
Molecular FormulaC41H68O5
Molecular Weight640.99 g/mol
Exact Mass640.51
IUPAC Name2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate
SMILESC=C(/C=C(\C=C/CCC(CCCC)CCC1CCC(CCCCC)CC1)C(/C=C(\C=C\O)OCCOC(C)=O)=C/CCOC)CC
InChIInChI=1S/C41H68O5/c1-7-10-12-17-37-22-25-38(26-23-37)24-21-36(16-11-8-2)18-13-14-19-39(32-34(4)9-3)40(20-15-29-44-6)33-41(27-28-42)46-31-30-45-35(5)43/h14,19-20,27-28,32-33,36-38,42H,4,7-13,15-18,21-26,29-31H2,1-3,5-6H3/b19-14-,28-27+,39-32+,40-20+,41-33+
InChIKeyMVWYOEZNSDHYMK-YPPFWGLESA-N
XLogP11.69
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds26
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.99
LogP ≤ 511.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(methoxymethyl)-4-[4-[5-(4-pentylcyclohexyl)pentyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411984
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-methylidenebutanoate
CID 138711008
1-(4-pentylcyclohexyl)ethanone
CID 13278013
[2-(3-methylbut-2-enoyloxymethyl)-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
CID 146810399
[2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245482
[3-[2-[2-(hydroxymethyl)prop-2-enoyloxy]ethyl]-6-[4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]phenyl]hexyl] 2-methylidenebutanoate
CID 134246454
(5E,7Z)-2-[1-amino-2-(cyclopropylmethylsulfanyl)ethyl]-6-(2-cyclopropylethoxy)-2-hydroxy-4-methylideneundeca-5,7-dienoic acid
CID 146556705
7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate
CID 21445853
1-(6-methoxy-3-propylhexyl)-4-methylcyclohexane
CID 163917952
[(6Z)-4-[3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl]-5-methylidene-8-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]nona-6,8-dienyl] 2-(hydroxymethyl)prop-2-enoate
CID 153434131
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-(4-pentylcyclohexyl)cyclohexyl]butyl] 3-hydroxy-2-methylidenebutanoate
CID 147596987
[2-(2-hydroxyethoxymethyl)-3-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246213

Frequently Asked Questions

What is the IUPAC name of 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate?
The IUPAC name of 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate (CID 145275859) is 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate.
What is the SMILES notation for 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate?
The canonical SMILES for 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate is C=C(/C=C(\C=C/CCC(CCCC)CCC1CCC(CCCCC)CC1)C(/C=C(\C=C\O)OCCOC(C)=O)=C/CCOC)CC.
What is the InChIKey of 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate?
The InChIKey is MVWYOEZNSDHYMK-YPPFWGLESA-N. The full InChI is InChI=1S/C41H68O5/c1-7-10-12-17-37-22-25-38(26-23-37)24-21-36(16-11-8-2)18-13-14-19-39(32-34(4)9-3)40(20-15-29-44-6)33-41(27-28-42)46-31-30-45-35(5)43/h14,19-20,27-28,32-33,36-38,42H,4,7-13,15-18,21-26,29-31H2,1-3,5-6H3/b19-14-,28-27+,39-32+,40-20+,41-33+.
What are the key properties of 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate?
2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate has a molecular weight of 640.99 g/mol, XLogP of 11.69, 26 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1E,3E,5E,6E,7Z)-1-hydroxy-5-(3-methoxypropylidene)-6-(2-methylidenebutylidene)-11-[2-(4-pentylcyclohexyl)ethyl]pentadeca-1,3,7-trien-3-yl]oxyethyl acetate is sourced from PubChem (CID 145275859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).