ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene

C35H55FO4 — CID 145121968

IUPACethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(\OCCOC)C(=C)OC.C=CC.C=O.CC
InChIInChI=1S/C29H41FO3.C3H6.C2H6.CH2O/c1-20(2)12-13-21(3)22(4)14-15-23(5)26(8)28(30)18-24(6)25(7)19-29(27(9)32-11)33-17-16-31-10;1-3-2;2*1-2/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3;3H,1H2,2H3;1-2H3;1H2/b15-14-,28-18+,29-19+;;;
InChIKeyXYPUGXVWMVATEK-AKEKWMNESA-N
MW558.82 g/mol
LogP9.99
Rot. Bonds17

About ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene

ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene (PubChem CID 145121968) has the molecular formula C35H55FO4 and a molecular weight of 558.82 g/mol. Its IUPAC name is ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene.

Molecular Properties

Compound Nameethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene
PubChem CID145121968
Molecular FormulaC35H55FO4
Molecular Weight558.82 g/mol
Exact Mass558.41
IUPAC Nameethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene
SMILESC=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(\OCCOC)C(=C)OC.C=CC.C=O.CC
InChIInChI=1S/C29H41FO3.C3H6.C2H6.CH2O/c1-20(2)12-13-21(3)22(4)14-15-23(5)26(8)28(30)18-24(6)25(7)19-29(27(9)32-11)33-17-16-31-10;1-3-2;2*1-2/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3;3H,1H2,2H3;1-2H3;1H2/b15-14-,28-18+,29-19+;;;
InChIKeyXYPUGXVWMVATEK-AKEKWMNESA-N
XLogP9.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.82
LogP ≤ 59.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene?
The IUPAC name of ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene (CID 145121968) is ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene.
What is the SMILES notation for ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene?
The canonical SMILES for ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene is C=C(/C=C(\F)C(=C)C(=C)/C=C\C(=C)C(C)CCC(C)C)C(=C)/C=C(\OCCOC)C(=C)OC.C=CC.C=O.CC.
What is the InChIKey of ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene?
The InChIKey is XYPUGXVWMVATEK-AKEKWMNESA-N. The full InChI is InChI=1S/C29H41FO3.C3H6.C2H6.CH2O/c1-20(2)12-13-21(3)22(4)14-15-23(5)26(8)28(30)18-24(6)25(7)19-29(27(9)32-11)33-17-16-31-10;1-3-2;2*1-2/h14-15,18-21H,4-9,12-13,16-17H2,1-3,10-11H3;3H,1H2,2H3;1-2H3;1H2/b15-14-,28-18+,29-19+;;;.
What are the key properties of ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene?
ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene has a molecular weight of 558.82 g/mol, XLogP of 9.99, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,7E,11Z)-8-fluoro-2-methoxy-3-(2-methoxyethoxy)-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene;formaldehyde;prop-1-ene is sourced from PubChem (CID 145121968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).