[2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate

C45H62O4 — CID 177224702

IUPAC[2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OC1CC(C)CCC1C1=CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-43(46)49-45(39-29-22-18-23-30-39,40-31-24-19-25-32-40)44(47)48-42-36-37(2)34-35-41(42)38-27-20-17-21-28-38/h7-8,10-11,18-19,22-25,27,29-32,37,41-42H,3-6,9,12-17,20-21,26,28,33-36H2,1-2H3/b8-7-,11-10-
InChIKeyYEWHSTFVKNWZKP-NQLNTKRDSA-N
MW666.99 g/mol
LogP12.14
Rot. Bonds20

About [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate

[2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 177224702) has the molecular formula C45H62O4 and a molecular weight of 666.99 g/mol. Its IUPAC name is [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID177224702
Molecular FormulaC45H62O4
Molecular Weight666.99 g/mol
Exact Mass666.46
IUPAC Name[2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OC1CC(C)CCC1C1=CCCCC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C45H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-43(46)49-45(39-29-22-18-23-30-39,40-31-24-19-25-32-40)44(47)48-42-36-37(2)34-35-41(42)38-27-20-17-21-28-38/h7-8,10-11,18-19,22-25,27,29-32,37,41-42H,3-6,9,12-17,20-21,26,28,33-36H2,1-2H3/b8-7-,11-10-
InChIKeyYEWHSTFVKNWZKP-NQLNTKRDSA-N
XLogP12.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Launch Full Analysis

Related Compounds

[(14Z)-6,23-dioxo-1,5-dioxacyclotricos-14-en-3-yl] (E)-octadec-9-enoate
CID 118012572
benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637940
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637867
[(1R,2S,5R)-5-methyl-2-(2-phenylpropan-2-yl)cyclohexyl] (E,2Z)-2-(trimethylsilylmethylidene)dec-3-enoate
CID 11431309
[1-cyclopentyl-2-(1,1-dimethylpyrrolidin-1-ium-3-yl)oxy-2-oxo-1-phenylethyl] octanoate
CID 90466742
1-(2-oxo-1,1-diphenyl-2-spiro[8-azoniabicyclo[3.2.1]octane-8,1'-azolidin-1-ium]-3-yloxyethoxy)carbonyloxyethyl octanoate
CID 177226672
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 155456376
phenoxycarbonyl (9Z,12Z)-octadeca-9,12-dienoate
CID 174880378

Frequently Asked Questions

What is the IUPAC name of [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate (CID 177224702) is [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(C(=O)OC1CC(C)CCC1C1=CCCCC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is YEWHSTFVKNWZKP-NQLNTKRDSA-N. The full InChI is InChI=1S/C45H62O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-26-33-43(46)49-45(39-29-22-18-23-30-39,40-31-24-19-25-32-40)44(47)48-42-36-37(2)34-35-41(42)38-27-20-17-21-28-38/h7-8,10-11,18-19,22-25,27,29-32,37,41-42H,3-6,9,12-17,20-21,26,28,33-36H2,1-2H3/b8-7-,11-10-.
What are the key properties of [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate?
[2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 666.99 g/mol, XLogP of 12.14, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(cyclohexen-1-yl)-5-methylcyclohexyl]oxy-2-oxo-1,1-diphenylethyl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 177224702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).