(7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal

C49H78O4 — CID 170144842

IUPAC(7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal
SMILESC=C(CC(CC=O)CCC1CCCCC(C)CC1)C(C)/C=C(\C)C(C)C/C(=C\C)C(C)CC/C=C/C=C/C=C/C(O)CC1CCCC(C(=C)C(C)=O)O1
InChIInChI=1S/C49H78O4/c1-10-46(37(3)21-15-13-11-12-14-16-23-47(52)35-48-24-19-25-49(53-48)42(8)43(9)51)34-41(7)39(5)32-38(4)40(6)33-45(30-31-50)29-28-44-22-18-17-20-36(2)26-27-44/h10-14,16,23,31-32,36-38,41,44-45,47-49,52H,6,8,15,17-22,24-30,33-35H2,1-5,7,9H3/b13-11+,14-12+,23-16+,39-32+,46-10+
InChIKeyWRDBUXQNVJCLCL-ISFJNMNVSA-N
MW731.16 g/mol
LogP13.00
Rot. Bonds23

About (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal

(7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal (PubChem CID 170144842) has the molecular formula C49H78O4 and a molecular weight of 731.16 g/mol. Its IUPAC name is (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal.

Molecular Properties

Compound Name(7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal
PubChem CID170144842
Molecular FormulaC49H78O4
Molecular Weight731.16 g/mol
Exact Mass730.59
IUPAC Name(7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal
SMILESC=C(CC(CC=O)CCC1CCCCC(C)CC1)C(C)/C=C(\C)C(C)C/C(=C\C)C(C)CC/C=C/C=C/C=C/C(O)CC1CCCC(C(=C)C(C)=O)O1
InChIInChI=1S/C49H78O4/c1-10-46(37(3)21-15-13-11-12-14-16-23-47(52)35-48-24-19-25-49(53-48)42(8)43(9)51)34-41(7)39(5)32-38(4)40(6)33-45(30-31-50)29-28-44-22-18-17-20-36(2)26-27-44/h10-14,16,23,31-32,36-38,41,44-45,47-49,52H,6,8,15,17-22,24-30,33-35H2,1-5,7,9H3/b13-11+,14-12+,23-16+,39-32+,46-10+
InChIKeyWRDBUXQNVJCLCL-ISFJNMNVSA-N
XLogP13.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.16
LogP ≤ 513.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal with MolForge

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Related Compounds

[(7E,15E,17E,19E)-22-[6-(6-formamidohexanoyl)oxan-2-yl]-9-hydroxy-21-methoxy-6,8,12,14,20-pentamethyl-5,11-dioxo-1-[4-[2-[2-[2-[2-[2-[2-[2-[2-(3-oxopropoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]cyclohexyl]docosa-7,15,17,19-tetraen-3-yl] formate
CID 170144558
[(7E,15E,17E,19E)-9-hydroxy-21-methoxy-1-(4-methoxycyclohexyl)-6,8,12,14,20-pentamethyl-5,11-dioxo-22-[6-(2-oxo-2-piperidin-1-ylacetyl)oxan-2-yl]docosa-7,15,17,19-tetraen-3-yl] formate
CID 170144368
5-(2-cyclopentylethyl)-2,7-dimethyloct-7-en-4-one
CID 59143609
1-[2-hydroxy-3-[(6E,8E,10E,18E,20R)-17-hydroxy-25-(4-hydroxy-3-methoxycyclohexyl)-6,14,18,20-tetramethyl-15-methylidene-21-oxopentacosa-6,8,10,18-tetraenyl]oxiran-2-yl]-2-(2-methylpiperidin-1-yl)ethane-1,2-dione
CID 142271171
1-[5-(3-methylbutyl)cyclononyl]prop-2-en-1-one
CID 91599650
1-(3-butylheptyl)-6-methylcyclodecane
CID 135036007
3-methylbutylcyclobutane;3-methylbutylcycloheptane;3-methylbutylcyclohexane;3-methylbutylcyclopentane;3-methylbutylcyclopropane;2-methylpropylcyclobutane;2-methylpropylcycloheptane;2-methylpropylcyclohexane;2-methylpropylcyclopentane;2-methylpropylcyclopropane
CID 159602512
1-cyclohexyl-6-methylhept-6-en-3-ol
CID 115834468
3-(cyclobutylmethyl)-1-cyclopropyl-6-methylheptan-4-one
CID 59143537
1-methyl-5-(4-methylpent-4-enyl)cyclooctane
CID 123906241
1-cyclopentyl-3-hydroxybutan-2-one
CID 103451317
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CID 59882927

Frequently Asked Questions

What is the IUPAC name of (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal?
The IUPAC name of (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal (CID 170144842) is (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal.
What is the SMILES notation for (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal?
The canonical SMILES for (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal is C=C(CC(CC=O)CCC1CCCCC(C)CC1)C(C)/C=C(\C)C(C)C/C(=C\C)C(C)CC/C=C/C=C/C=C/C(O)CC1CCCC(C(=C)C(C)=O)O1.
What is the InChIKey of (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal?
The InChIKey is WRDBUXQNVJCLCL-ISFJNMNVSA-N. The full InChI is InChI=1S/C49H78O4/c1-10-46(37(3)21-15-13-11-12-14-16-23-47(52)35-48-24-19-25-49(53-48)42(8)43(9)51)34-41(7)39(5)32-38(4)40(6)33-45(30-31-50)29-28-44-22-18-17-20-36(2)26-27-44/h10-14,16,23,31-32,36-38,41,44-45,47-49,52H,6,8,15,17-22,24-30,33-35H2,1-5,7,9H3/b13-11+,14-12+,23-16+,39-32+,46-10+.
What are the key properties of (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal?
(7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal has a molecular weight of 731.16 g/mol, XLogP of 13.00, 23 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E,11E,15E,17E,19E)-11-ethylidene-21-hydroxy-6,8,9,12-tetramethyl-3-[2-(4-methylcyclooctyl)ethyl]-5-methylidene-22-[6-(3-oxobut-1-en-2-yl)oxan-2-yl]docosa-7,15,17,19-tetraenal is sourced from PubChem (CID 170144842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).