2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde

C27H44O4 — CID 143150250

About 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde

2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde (PubChem CID 143150250) has the molecular formula C27H44O4 and a molecular weight of 432.65 g/mol. Its IUPAC name is 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde.

Molecular Properties

• Compound Name: 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
• PubChem CID: 143150250
• Molecular Formula: C27H44O4
• Molecular Weight: 432.65 g/mol
• Exact Mass: 432.32
• IUPAC Name: 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde
• SMILES: C=C1CCC(COC(CC)OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)C[C@@H](C)CC1
• InChI: InChI=1S/C27H44O4/c1-7-27(30-6)31-19-25-12-10-20(2)8-9-21(3)16-24(14-15-28)18-23(5)26(29)13-11-22(4)17-25/h11,13,15,17,21,23-25,27H,2,7-10,12,14,16,18-19H2,1,3-6H3/b13-11+,22-17+/t21-,23+,24+,25?,27?/m0/s1
• InChIKey: ZVQXJSUKHUGFKX-PRPVYOLNSA-N
• XLogP: 6.46
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.65
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

The IUPAC name of 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde (CID 143150250) is 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde.

What is the SMILES notation for 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

The canonical SMILES for 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde is C=C1CCC(COC(CC)OC)/C=C(C)/C=C/C(=O)[C@H](C)C[C@H](CC=O)C[C@@H](C)CC1.

What is the InChIKey of 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

The InChIKey is ZVQXJSUKHUGFKX-PRPVYOLNSA-N. The full InChI is InChI=1S/C27H44O4/c1-7-27(30-6)31-19-25-12-10-20(2)8-9-21(3)16-24(14-15-28)18-23(5)26(29)13-11-22(4)17-25/h11,13,15,17,21,23-25,27H,2,7-10,12,14,16,18-19H2,1,3-6H3/b13-11+,22-17+/t21-,23+,24+,25?,27?/m0/s1.

What are the key properties of 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde?

2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde has a molecular weight of 432.65 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3R,5E,7E,15S)-9-(1-methoxypropoxymethyl)-3,7,15-trimethyl-12-methylidene-4-oxocyclohexadeca-5,7-dien-1-yl]acetaldehyde is sourced from PubChem (CID 143150250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).