methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate

C26H34O5 — CID 142601414

IUPACmethyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate
SMILESCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C#C/C=C/C(=O)C/C=C\CCC(=O)OC
InChIInChI=1S/C26H34O5/c1-5-6-12-19-23-24(31-26(2,3)30-23)20-15-10-8-7-9-13-17-22(27)18-14-11-16-21-25(28)29-4/h6,8,10-15,17,20,23-24H,5,16,18-19,21H2,1-4H3/b10-8+,12-6-,14-11-,17-13+,20-15+/t23-,24+/m0/s1
InChIKeyVPVDKVMQOLDMBT-APNGTKLXSA-N
MW426.55 g/mol
LogP5.00
Rot. Bonds11

About methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate

methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate (PubChem CID 142601414) has the molecular formula C26H34O5 and a molecular weight of 426.55 g/mol. Its IUPAC name is methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate.

Molecular Properties

Compound Namemethyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate
PubChem CID142601414
Molecular FormulaC26H34O5
Molecular Weight426.55 g/mol
Exact Mass426.24
IUPAC Namemethyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate
SMILESCC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C#C/C=C/C(=O)C/C=C\CCC(=O)OC
InChIInChI=1S/C26H34O5/c1-5-6-12-19-23-24(31-26(2,3)30-23)20-15-10-8-7-9-13-17-22(27)18-14-11-16-21-25(28)29-4/h6,8,10-15,17,20,23-24H,5,16,18-19,21H2,1-4H3/b10-8+,12-6-,14-11-,17-13+,20-15+/t23-,24+/m0/s1
InChIKeyVPVDKVMQOLDMBT-APNGTKLXSA-N
XLogP5.00
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate with MolForge

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Related Compounds

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CID 15755905
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(2R)-2-[(1E,3E)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylpenta-1,3-dienyl]-2,3-dihydropyran-6-one
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CID 134836462
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CID 134840307
methyl (Z)-7-[(4S,5R)-2,2-dimethyl-5-[(1Z,3E,5E,8Z)-undeca-1,3,5,8-tetraenyl]-1,3-dioxolan-4-yl]hept-5-enoate
CID 11069154
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[(Z,2R)-5-oxohex-3-en-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
CID 57713079
[(2R)-5-oxohex-3-yn-2-yl] (E)-3-(1,4-dioxaspiro[4.5]dec-7-en-7-yl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate?
The IUPAC name of methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate (CID 142601414) is methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate.
What is the SMILES notation for methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate?
The canonical SMILES for methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate is CC/C=C\C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C=C/C#C/C=C/C(=O)C/C=C\CCC(=O)OC.
What is the InChIKey of methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate?
The InChIKey is VPVDKVMQOLDMBT-APNGTKLXSA-N. The full InChI is InChI=1S/C26H34O5/c1-5-6-12-19-23-24(31-26(2,3)30-23)20-15-10-8-7-9-13-17-22(27)18-14-11-16-21-25(28)29-4/h6,8,10-15,17,20,23-24H,5,16,18-19,21H2,1-4H3/b10-8+,12-6-,14-11-,17-13+,20-15+/t23-,24+/m0/s1.
What are the key properties of methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate?
methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate has a molecular weight of 426.55 g/mol, XLogP of 5.00, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,8E,12E,14E)-15-[(4R,5S)-2,2-dimethyl-5-[(Z)-pent-2-enyl]-1,3-dioxolan-4-yl]-7-oxopentadeca-4,8,12,14-tetraen-10-ynoate is sourced from PubChem (CID 142601414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).