ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal

C35H53FO2 — CID 145122370

IUPACethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/CCOC)C(=C)CC.C=CC=O.CC
InChIInChI=1S/C30H43FO.C3H4O.C2H6/c1-12-22(4)29(17-18-32-11)19-27(9)28(10)30(31)20-26(8)25(7)16-15-24(6)23(5)14-13-21(2)3;1-2-3-4;1-2/h15-16,19-21,23H,4,6-10,12-14,17-18H2,1-3,5,11H3;2-3H,1H2;1-2H3/b16-15-,29-19-,30-20+;;
InChIKeyGVEQJENTQHVZPL-NQPXPTNPSA-N
MW524.81 g/mol
LogP10.58
Rot. Bonds17

About ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal

ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal (PubChem CID 145122370) has the molecular formula C35H53FO2 and a molecular weight of 524.81 g/mol. Its IUPAC name is ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal.

Molecular Properties

Compound Nameethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
PubChem CID145122370
Molecular FormulaC35H53FO2
Molecular Weight524.81 g/mol
Exact Mass524.40
IUPAC Nameethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal
SMILESC=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/CCOC)C(=C)CC.C=CC=O.CC
InChIInChI=1S/C30H43FO.C3H4O.C2H6/c1-12-22(4)29(17-18-32-11)19-27(9)28(10)30(31)20-26(8)25(7)16-15-24(6)23(5)14-13-21(2)3;1-2-3-4;1-2/h15-16,19-21,23H,4,6-10,12-14,17-18H2,1-3,5,11H3;2-3H,1H2;1-2H3/b16-15-,29-19-,30-20+;;
InChIKeyGVEQJENTQHVZPL-NQPXPTNPSA-N
XLogP10.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.81
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
The IUPAC name of ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal (CID 145122370) is ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal.
What is the SMILES notation for ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
The canonical SMILES for ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal is C=C(/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(/F)C(=C)C(=C)/C=C(/CCOC)C(=C)CC.C=CC=O.CC.
What is the InChIKey of ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
The InChIKey is GVEQJENTQHVZPL-NQPXPTNPSA-N. The full InChI is InChI=1S/C30H43FO.C3H4O.C2H6/c1-12-22(4)29(17-18-32-11)19-27(9)28(10)30(31)20-26(8)25(7)16-15-24(6)23(5)14-13-21(2)3;1-2-3-4;1-2/h15-16,19-21,23H,4,6-10,12-14,17-18H2,1-3,5,11H3;2-3H,1H2;1-2H3/b16-15-,29-19-,30-20+;;.
What are the key properties of ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal?
ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal has a molecular weight of 524.81 g/mol, XLogP of 10.58, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4Z,8E,12Z)-8-fluoro-4-(2-methoxyethyl)-15,18-dimethyl-3,6,7,10,11,14-hexamethylidenenonadeca-4,8,12-triene;prop-2-enal is sourced from PubChem (CID 145122370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).