octyl (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

C30H44O4 — CID 166628186

About octyl (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

octyl (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 166628186) has the molecular formula C30H44O4 and a molecular weight of 468.70 g/mol. Its IUPAC name is octyl (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 Name: octyl (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: 166628186
• Molecular Formula: C30H44O4
• Molecular Weight: 468.70 g/mol
• Exact Mass: 468.32
• IUPAC Name: octyl (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
• SMILES: CCCCCCCCOC(=O)/C=C/[C@H](C)[C@H]1CC[C@]2([C@H]1C/C=C(\[C@H]3[C@H](C2)C(=CC3=O)C)/C=O)C
• InChI: InChI=1S/C30H44O4/c1-5-6-7-8-9-10-17-34-28(33)14-11-21(2)24-15-16-30(4)19-25-22(3)18-27(32)29(25)23(20-31)12-13-26(24)30/h11-12,14,18,20-21,24-26,29H,5-10,13,15-17,19H2,1-4H3/b14-11+,23-12-/t21-,24+,25+,26-,29-,30+/m0/s1
• InChIKey: NJKYFKUPPPWCOH-QMJPVBTRSA-N
• XLogP: 7.20
• TPSA: 60.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: 835

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.70
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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'}

Frequently Asked Questions

What is the IUPAC name of octyl (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 octyl (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 166628186) is octyl (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 octyl (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 octyl (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 CCCCCCCCOC(=O)/C=C/[C@H](C)[C@H]1CC[C@]2([C@H]1C/C=C(\[C@H]3[C@H](C2)C(=CC3=O)C)/C=O)C.

What is the InChIKey of octyl (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 NJKYFKUPPPWCOH-QMJPVBTRSA-N. The full InChI is InChI=1S/C30H44O4/c1-5-6-7-8-9-10-17-34-28(33)14-11-21(2)24-15-16-30(4)19-25-22(3)18-27(32)29(25)23(20-31)12-13-26(24)30/h11-12,14,18,20-21,24-26,29H,5-10,13,15-17,19H2,1-4H3/b14-11+,23-12-/t21-,24+,25+,26-,29-,30+/m0/s1.

What are the key properties of octyl (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?

octyl (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 468.70 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for octyl (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 166628186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).