decyl (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

C34H50O4 — CID 166626148

IUPACdecyl (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
SMILESCCCCCCCCCCOC(=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/C34H50O4/c1-5-6-7-8-9-10-11-14-21-38-32(37)16-13-12-15-25(2)28-19-20-34(4)23-29-26(3)22-31(36)33(29)27(24-35)17-18-30(28)34/h12-13,15-17,22,24-25,28-30,33H,5-11,14,18-21,23H2,1-4H3/b15-12-,16-13-,27-17-/t25-,28+,29+,30-,33-,34+/m0/s1
InChIKeyKNOWHPILFBUSLM-OYAVUOSOSA-N
MW522.77 g/mol
LogP8.13
Rot. Bonds14

About decyl (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

decyl (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 166626148) has the molecular formula C34H50O4 and a molecular weight of 522.77 g/mol. Its IUPAC name is decyl (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 Namedecyl (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 CID166626148
Molecular FormulaC34H50O4
Molecular Weight522.77 g/mol
Exact Mass522.37
IUPAC Namedecyl (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
SMILESCCCCCCCCCCOC(=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/C34H50O4/c1-5-6-7-8-9-10-11-14-21-38-32(37)16-13-12-15-25(2)28-19-20-34(4)23-29-26(3)22-31(36)33(29)27(24-35)17-18-30(28)34/h12-13,15-17,22,24-25,28-30,33H,5-11,14,18-21,23H2,1-4H3/b15-12-,16-13-,27-17-/t25-,28+,29+,30-,33-,34+/m0/s1
InChIKeyKNOWHPILFBUSLM-OYAVUOSOSA-N
XLogP8.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.77
LogP ≤ 58.13
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 decyl (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 decyl (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 decyl (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 166626148) is decyl (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 decyl (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 decyl (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 CCCCCCCCCCOC(=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 decyl (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 KNOWHPILFBUSLM-OYAVUOSOSA-N. The full InChI is InChI=1S/C34H50O4/c1-5-6-7-8-9-10-11-14-21-38-32(37)16-13-12-15-25(2)28-19-20-34(4)23-29-26(3)22-31(36)33(29)27(24-35)17-18-30(28)34/h12-13,15-17,22,24-25,28-30,33H,5-11,14,18-21,23H2,1-4H3/b15-12-,16-13-,27-17-/t25-,28+,29+,30-,33-,34+/m0/s1.
What are the key properties of decyl (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?
decyl (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 522.77 g/mol, XLogP of 8.13, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (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 166626148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).