acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene

C31H48O3 — CID 145122139

About acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene

acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene (PubChem CID 145122139) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene.

Molecular Properties

• Compound Name: acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene
• PubChem CID: 145122139
• Molecular Formula: C31H48O3
• Molecular Weight: 468.72 g/mol
• Exact Mass: 468.36
• IUPAC Name: acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene
• SMILES: C=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC.C=CC.CC=O
• InChI: InChI=1S/C26H38O2.C3H6.C2H4O/c1-10-20(4)25(28-15-14-27-9)16-21(5)23(7)24(11-2)17-22(6)26(8)13-12-19(3)18-26;1-3-2;1-2-3/h12-13,16-17,19H,4-7,10-11,14-15,18H2,1-3,8-9H3;3H,1H2,2H3;2H,1H3/b24-17-,25-16+;;/t19?,26-;;/m0../s1
• InChIKey: MRCCFRNVAZLEST-GJUIFRTOSA-N
• XLogP: 8.50
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.72
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?

The IUPAC name of acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene (CID 145122139) is acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene.

What is the SMILES notation for acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?

The canonical SMILES for acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene is C=C(/C=C(/OCCOC)C(=C)CC)C(=C)/C(=C\C(=C)[C@@]1(C)C=CC(C)C1)CC.C=CC.CC=O.

What is the InChIKey of acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?

The InChIKey is MRCCFRNVAZLEST-GJUIFRTOSA-N. The full InChI is InChI=1S/C26H38O2.C3H6.C2H4O/c1-10-20(4)25(28-15-14-27-9)16-21(5)23(7)24(11-2)17-22(6)26(8)13-12-19(3)18-26;1-3-2;1-2-3/h12-13,16-17,19H,4-7,10-11,14-15,18H2,1-3,8-9H3;3H,1H2,2H3;2H,1H3/b24-17-,25-16+;;/t19?,26-;;/m0../s1.

What are the key properties of acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene?

acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene has a molecular weight of 468.72 g/mol, XLogP of 8.50, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for acetaldehyde;(3R)-3-[(3Z,7E)-4-ethyl-8-(2-methoxyethoxy)-5,6,9-trimethylideneundeca-1,3,7-trien-2-yl]-3,5-dimethylcyclopentene;prop-1-ene is sourced from PubChem (CID 145122139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).