methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate

C24H40O5 — CID 10001517

IUPACmethyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H40O5/c1-5-6-7-8-11-14-17-20(25)23-21(28-24(2,3)29-23)18-15-12-9-10-13-16-19-22(26)27-4/h9-11,14-15,18,20-21,23,25H,5-8,12-13,16-17,19H2,1-4H3/b10-9-,14-11-,18-15-/t20-,21-,23-/m1/s1
InChIKeyHRAAYYUREXLKRO-FEVVRKBWSA-N
MW408.58 g/mol
LogP5.24
Rot. Bonds14

About methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate

methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate (PubChem CID 10001517) has the molecular formula C24H40O5 and a molecular weight of 408.58 g/mol. Its IUPAC name is methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
PubChem CID10001517
Molecular FormulaC24H40O5
Molecular Weight408.58 g/mol
Exact Mass408.29
IUPAC Namemethyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate
SMILESCCCCC/C=C\C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C24H40O5/c1-5-6-7-8-11-14-17-20(25)23-21(28-24(2,3)29-23)18-15-12-9-10-13-16-19-22(26)27-4/h9-11,14-15,18,20-21,23,25H,5-8,12-13,16-17,19H2,1-4H3/b10-9-,14-11-,18-15-/t20-,21-,23-/m1/s1
InChIKeyHRAAYYUREXLKRO-FEVVRKBWSA-N
XLogP5.24
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate with MolForge

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Related Compounds

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Topsentolide C1
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Topsentolide B1
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Methyl-(10R)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z,17Z)-eicosatetraenoate
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Methyl-(10S)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoate
CID 11068109
Methyl-(10R)-hydroxy-(11S,12S)-epoxy-(5Z,8Z,14Z)-eicosatrienoate
CID 11089430
Hxb3
CID 52921898
12-HPETE 2-glyceryl ester
CID 146014764
(5Z,8Z)-10-hydroxy-10-[(2R,3S)-3-[(Z)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 5283209

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate?
The IUPAC name of methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate (CID 10001517) is methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate.
What is the SMILES notation for methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate?
The canonical SMILES for methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate is CCCCC/C=C\C[C@@H](O)[C@H]1OC(C)(C)O[C@@H]1/C=C\C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate?
The InChIKey is HRAAYYUREXLKRO-FEVVRKBWSA-N. The full InChI is InChI=1S/C24H40O5/c1-5-6-7-8-11-14-17-20(25)23-21(28-24(2,3)29-23)18-15-12-9-10-13-16-19-22(26)27-4/h9-11,14-15,18,20-21,23,25H,5-8,12-13,16-17,19H2,1-4H3/b10-9-,14-11-,18-15-/t20-,21-,23-/m1/s1.
What are the key properties of methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate?
methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate has a molecular weight of 408.58 g/mol, XLogP of 5.24, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z)-9-[(4R,5R)-5-[(Z,1R)-1-hydroxynon-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]nona-5,8-dienoate is sourced from PubChem (CID 10001517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).