(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane

C27H47F2NO2S — CID 145235137

IUPAC(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.CCC.COSN(C)C
InChIInChI=1S/C21H30F2O.C3H9NOS.C3H8/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-4(2)6-5-3;1-3-2/h12-15H,4-7,9-11H2,1-3,8H3;1-3H3;3H2,1-2H3/b13-12-,21-20-;;
InChIKeyKCFSZMUCEFSSHG-QYGVOGKKSA-N
MW487.74 g/mol
LogP9.16
Rot. Bonds13

About (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane

(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane (PubChem CID 145235137) has the molecular formula C27H47F2NO2S and a molecular weight of 487.74 g/mol. Its IUPAC name is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane.

Molecular Properties

Compound Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane
PubChem CID145235137
Molecular FormulaC27H47F2NO2S
Molecular Weight487.74 g/mol
Exact Mass487.33
IUPAC Name(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane
SMILESC=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.CCC.COSN(C)C
InChIInChI=1S/C21H30F2O.C3H9NOS.C3H8/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-4(2)6-5-3;1-3-2/h12-15H,4-7,9-11H2,1-3,8H3;1-3H3;3H2,1-2H3/b13-12-,21-20-;;
InChIKeyKCFSZMUCEFSSHG-QYGVOGKKSA-N
XLogP9.16
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.74
LogP ≤ 59.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3E,11Z,15Z)-4,11,12-trifluoro-2-methoxy-6,9-dimethyl-5,10,13,14,17-pentamethylidenenonadeca-1,3,11,15-tetraene
CID 88953273
(3Z,7Z,11E)-3,4,12-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143772995
(3Z,7Z,11E)-3,4,11-trifluoro-2-methoxy-14,17-dimethyl-5,6,9,10,13-pentamethylideneoctadeca-1,3,7,11-tetraene
CID 143773256
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
CID 144604199
(3Z)-3,4-difluoro-2-methoxy-6,9,10,13-tetramethyl-5-methylidenepentadeca-1,3,14-triene
CID 145673119
(3E,7Z)-4-fluoro-2-methoxy-3,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene
CID 145694721
(3Z)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylideneundeca-1,3-diene;prop-1-ene
CID 144164049
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
CID 144604198
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane
CID 144604201
N-methoxysulfanyl-N-methylmethanamine;(3Z,7Z)-2-methoxy-4,10,13-trimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;propane
CID 145235096
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;prop-1-ene
CID 145400685
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;ethane;prop-1-ene
CID 145400689

Frequently Asked Questions

What is the IUPAC name of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane?
The IUPAC name of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane (CID 145235137) is (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane.
What is the SMILES notation for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane?
The canonical SMILES for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane is C=C(/C=C\C(=C)C(C)CCC(C)CC)C(=C)/C(F)=C(\F)C(=C)OC.CCC.COSN(C)C.
What is the InChIKey of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane?
The InChIKey is KCFSZMUCEFSSHG-QYGVOGKKSA-N. The full InChI is InChI=1S/C21H30F2O.C3H9NOS.C3H8/c1-9-14(2)10-11-15(3)16(4)12-13-17(5)18(6)20(22)21(23)19(7)24-8;1-4(2)6-5-3;1-3-2/h12-15H,4-7,9-11H2,1-3,8H3;1-3H3;3H2,1-2H3/b13-12-,21-20-;;.
What are the key properties of (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane?
(3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane has a molecular weight of 487.74 g/mol, XLogP of 9.16, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-3,4-difluoro-2-methoxy-10,13-dimethyl-5,6,9-trimethylidenepentadeca-1,3,7-triene;N-methoxysulfanyl-N-methylmethanamine;propane is sourced from PubChem (CID 145235137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).