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

C32H48O4 — CID 166629007

IUPACdecyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
SMILESCCCCCCCCCCOC(=O)/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/C32H48O4/c1-5-6-7-8-9-10-11-12-19-36-30(35)16-13-23(2)26-17-18-32(4)21-27-24(3)20-29(34)31(27)25(22-33)14-15-28(26)32/h13-14,16,20,22-23,26-28,31H,5-12,15,17-19,21H2,1-4H3/b16-13+,25-14-/t23-,26+,27+,28-,31-,32+/m0/s1
InChIKeyFIHHRJIWWCVLDT-VMWZOWIXSA-N
MW496.73 g/mol
LogP7.58
Rot. Bonds13

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

decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate (PubChem CID 166629007) has the molecular formula C32H48O4 and a molecular weight of 496.73 g/mol. Its IUPAC name is decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate.

Molecular Properties

Compound Namedecyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
PubChem CID166629007
Molecular FormulaC32H48O4
Molecular Weight496.73 g/mol
Exact Mass496.36
IUPAC Namedecyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate
SMILESCCCCCCCCCCOC(=O)/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/C32H48O4/c1-5-6-7-8-9-10-11-12-19-36-30(35)16-13-23(2)26-17-18-32(4)21-27-24(3)20-29(34)31(27)25(22-33)14-15-28(26)32/h13-14,16,20,22-23,26-28,31H,5-12,15,17-19,21H2,1-4H3/b16-13+,25-14-/t23-,26+,27+,28-,31-,32+/m0/s1
InChIKeyFIHHRJIWWCVLDT-VMWZOWIXSA-N
XLogP7.58
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.73
LogP ≤ 57.58
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'}

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Frequently Asked Questions

What is the IUPAC name of decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
The IUPAC name of decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate (CID 166629007) is decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate.
What is the SMILES notation for decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
The canonical SMILES for decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate is CCCCCCCCCCOC(=O)/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 (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
The InChIKey is FIHHRJIWWCVLDT-VMWZOWIXSA-N. The full InChI is InChI=1S/C32H48O4/c1-5-6-7-8-9-10-11-12-19-36-30(35)16-13-23(2)26-17-18-32(4)21-27-24(3)20-29(34)31(27)25(22-33)14-15-28(26)32/h13-14,16,20,22-23,26-28,31H,5-12,15,17-19,21H2,1-4H3/b16-13+,25-14-/t23-,26+,27+,28-,31-,32+/m0/s1.
What are the key properties of decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate?
decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate has a molecular weight of 496.73 g/mol, XLogP of 7.58, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decyl (E,4S)-4-[(1S,3R,6R,7S,9E,11R)-10-formyl-3,14-dimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradeca-9,13-dienyl]pent-2-enoate is sourced from PubChem (CID 166629007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).