nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate

C33H48O4 — CID 166634082

IUPACnonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
SMILESCCCCCCCCCOC(=O)/C=C\C=C/[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C33H48O4/c1-5-6-7-8-9-10-13-20-37-31(36)15-12-11-14-24(2)27-18-19-33(4)22-28-25(3)21-30(35)32(28)26(23-34)16-17-29(27)33/h11-12,14-16,21,23-24,27-29,32H,5-10,13,17-20,22H2,1-4H3/b14-11-,15-12-,26-16-/t24-,27+,28+,29-,32-,33+/m0/s1
InChIKeyYPAICRMIMWRVBN-BQGVDRMDSA-N
MW508.74 g/mol
LogP7.74
Rot. Bonds13

About nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate

nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate (PubChem CID 166634082) has the molecular formula C33H48O4 and a molecular weight of 508.74 g/mol. Its IUPAC name is nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate.

Molecular Properties

Compound Namenonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
PubChem CID166634082
Molecular FormulaC33H48O4
Molecular Weight508.74 g/mol
Exact Mass508.36
IUPAC Namenonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate
SMILESCCCCCCCCCOC(=O)/C=C\C=C/[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12
InChIInChI=1S/C33H48O4/c1-5-6-7-8-9-10-13-20-37-31(36)15-12-11-14-24(2)27-18-19-33(4)22-28-25(3)21-30(35)32(28)26(23-34)16-17-29(27)33/h11-12,14-16,21,23-24,27-29,32H,5-10,13,17-20,22H2,1-4H3/b14-11-,15-12-,26-16-/t24-,27+,28+,29-,32-,33+/m0/s1
InChIKeyYPAICRMIMWRVBN-BQGVDRMDSA-N
XLogP7.74
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The IUPAC name of nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate (CID 166634082) is nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate.
What is the SMILES notation for nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The canonical SMILES for nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate is CCCCCCCCCOC(=O)/C=C\C=C/[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(C=O)=C\C[C@@H]12.
What is the InChIKey of nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
The InChIKey is YPAICRMIMWRVBN-BQGVDRMDSA-N. The full InChI is InChI=1S/C33H48O4/c1-5-6-7-8-9-10-13-20-37-31(36)15-12-11-14-24(2)27-18-19-33(4)22-28-25(3)21-30(35)32(28)26(23-34)16-17-29(27)33/h11-12,14-16,21,23-24,27-29,32H,5-10,13,17-20,22H2,1-4H3/b14-11-,15-12-,26-16-/t24-,27+,28+,29-,32-,33+/m0/s1.
What are the key properties of nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate?
nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate has a molecular weight of 508.74 g/mol, XLogP of 7.74, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (2Z,4Z,6S)-6-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]hepta-2,4-dienoate is sourced from PubChem (CID 166634082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).