ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene

C39H62O3 — CID 145122453

IUPACethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene
SMILESC=C.C=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC.C=O
InChIInChI=1S/C33H50O2.C3H6.C2H4.CH2O/c1-13-24(4)16-17-26(6)27(7)18-19-28(8)31(11)32(15-3)22-29(9)30(10)23-33(25(5)14-2)35-21-20-34-12;1-3-2;2*1-2/h18-19,22-24,26H,5,7-11,13-17,20-21H2,1-4,6,12H3;3H,1H2,2H3;1-2H2;1H2/b19-18-,32-22-,33-23+;;;
InChIKeyWHMPASJBWCONHX-XSWGFSRFSA-N
MW578.92 g/mol
LogP11.45
Rot. Bonds19

About ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene

ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene (PubChem CID 145122453) has the molecular formula C39H62O3 and a molecular weight of 578.92 g/mol. Its IUPAC name is ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene
PubChem CID145122453
Molecular FormulaC39H62O3
Molecular Weight578.92 g/mol
Exact Mass578.47
IUPAC Nameethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene
SMILESC=C.C=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC.C=O
InChIInChI=1S/C33H50O2.C3H6.C2H4.CH2O/c1-13-24(4)16-17-26(6)27(7)18-19-28(8)31(11)32(15-3)22-29(9)30(10)23-33(25(5)14-2)35-21-20-34-12;1-3-2;2*1-2/h18-19,22-24,26H,5,7-11,13-17,20-21H2,1-4,6,12H3;3H,1H2,2H3;1-2H2;1H2/b19-18-,32-22-,33-23+;;;
InChIKeyWHMPASJBWCONHX-XSWGFSRFSA-N
XLogP11.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 511.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene?
The IUPAC name of ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene (CID 145122453) is ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene.
What is the SMILES notation for ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene?
The canonical SMILES for ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene is C=C.C=C(/C=C(/CC)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C=C(/OCCOC)C(=C)CC.C=CC.C=O.
What is the InChIKey of ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene?
The InChIKey is WHMPASJBWCONHX-XSWGFSRFSA-N. The full InChI is InChI=1S/C33H50O2.C3H6.C2H4.CH2O/c1-13-24(4)16-17-26(6)27(7)18-19-28(8)31(11)32(15-3)22-29(9)30(10)23-33(25(5)14-2)35-21-20-34-12;1-3-2;2*1-2/h18-19,22-24,26H,5,7-11,13-17,20-21H2,1-4,6,12H3;3H,1H2,2H3;1-2H2;1H2/b19-18-,32-22-,33-23+;;;.
What are the key properties of ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene?
ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene has a molecular weight of 578.92 g/mol, XLogP of 11.45, 19 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;(4E,8Z,12Z)-9-ethyl-4-(2-methoxyethoxy)-15,18-dimethyl-3,6,7,10,11,14-hexamethylideneicosa-4,8,12-triene;formaldehyde;prop-1-ene is sourced from PubChem (CID 145122453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).