ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal

C28H44O3 — CID 145122097

About ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal

ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal (PubChem CID 145122097) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal.

Molecular Properties

• Compound Name: ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal
• PubChem CID: 145122097
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal
• SMILES: C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)C)CCOC)OC.C=CC=O.CC
• InChI: InChI=1S/C23H34O2.C3H4O.C2H6/c1-17(2)10-11-18(3)20(5)16-23(14-15-24-8)22(7)19(4)12-13-21(6)25-9;1-2-3-4;1-2/h10-13,16-18H,4-7,14-15H2,1-3,8-9H3;2-3H,1H2;1-2H3/b11-10-,13-12-,23-16-
• InChIKey: YLZDHIYEWXYGRU-ZHJAYTSZSA-N
• XLogP: 7.58
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	7.58
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal?

The IUPAC name of ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal (CID 145122097) is ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal.

What is the SMILES notation for ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal?

The canonical SMILES for ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal is C=C(/C=C\C(=C)C(=C)/C(=C\C(=C)C(C)/C=C\C(C)C)CCOC)OC.C=CC=O.CC.

What is the InChIKey of ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal?

The InChIKey is YLZDHIYEWXYGRU-ZHJAYTSZSA-N. The full InChI is InChI=1S/C23H34O2.C3H4O.C2H6/c1-17(2)10-11-18(3)20(5)16-23(14-15-24-8)22(7)19(4)12-13-21(6)25-9;1-2-3-4;1-2/h10-13,16-18H,4-7,14-15H2,1-3,8-9H3;2-3H,1H2;1-2H3/b11-10-,13-12-,23-16-;;.

What are the key properties of ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal?

ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal has a molecular weight of 428.66 g/mol, XLogP of 7.58, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(3Z,7Z,11Z)-2-methoxy-7-(2-methoxyethyl)-10,13-dimethyl-5,6,9-trimethylidenetetradeca-1,3,7,11-tetraene;prop-2-enal is sourced from PubChem (CID 145122097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).