(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane

C20H38F2O — CID 145312680

IUPAC(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane
SMILESC=C(OC)C(F)[C@@H](F)C(=C)C(C)CCC(C)CCCC.CCC
InChIInChI=1S/C17H30F2O.C3H8/c1-7-8-9-12(2)10-11-13(3)14(4)16(18)17(19)15(5)20-6;1-3-2/h12-13,16-17H,4-5,7-11H2,1-3,6H3;3H2,1-2H3/t12?,13?,16-,17?;/m0./s1
InChIKeyDDPCBVORXYXODO-NKDSHCBJSA-N
MW332.52 g/mol
LogP7.04
Rot. Bonds11

About (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane

(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane (PubChem CID 145312680) has the molecular formula C20H38F2O and a molecular weight of 332.52 g/mol. Its IUPAC name is (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane.

Molecular Properties

Compound Name(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane
PubChem CID145312680
Molecular FormulaC20H38F2O
Molecular Weight332.52 g/mol
Exact Mass332.29
IUPAC Name(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane
SMILESC=C(OC)C(F)[C@@H](F)C(=C)C(C)CCC(C)CCCC.CCC
InChIInChI=1S/C17H30F2O.C3H8/c1-7-8-9-12(2)10-11-13(3)14(4)16(18)17(19)15(5)20-6;1-3-2/h12-13,16-17H,4-5,7-11H2,1-3,6H3;3H2,1-2H3/t12?,13?,16-,17?;/m0./s1
InChIKeyDDPCBVORXYXODO-NKDSHCBJSA-N
XLogP7.04
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.52
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Ethene;3,3,4,4-tetrafluoro-2-methoxy-6,9-dimethyl-5-methylidenedec-1-ene
CID 144809464
1-(3,6-Dimethyloctan-2-yloxy)-4,4,5,5-tetrafluoro-2-methyl-3,6-dimethylidenenonane;ethane
CID 144809473
2,5-Dimethylheptane;2-ethoxy-3,3,4,4-tetrafluoro-5-methylidenehept-1-ene
CID 144809476
1-(3,6-Dimethylheptan-2-yloxy)-4,4,5,5-tetrafluoro-2,7,10-trimethyl-3,6-dimethylideneundecane
CID 144809571
16-Fluoro-5-methyl-1-(4-methylpent-4-enoxy)heptadecane
CID 155014901
6-Fluoro-3,4,6-trimethyl-2-[(2-methylpropan-2-yl)oxy]dec-1-ene
CID 174318861
2,5,6,10-Tetramethyl-9-methylidene-13-(trifluoromethoxy)tetradecane
CID 177321425
3,3,4,4-Tetrafluoro-2-methoxy-6,9-dimethyl-5-methylidenedec-1-ene
CID 144809465
1-(3,6-Dimethyloctan-2-yloxy)-4,4,5,5-tetrafluoro-2-methyl-3,6-dimethylidenenonane
CID 144809474
(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene
CID 145312681
4-Propyl-2-(4-propylnon-1-en-2-yloxy)non-1-ene
CID 87163988
3-Ethyl-2-(3-ethyloct-1-en-2-yloxy)oct-1-ene
CID 87284908

Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane?
The IUPAC name of (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane (CID 145312680) is (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane.
What is the SMILES notation for (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane?
The canonical SMILES for (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane is C=C(OC)C(F)[C@@H](F)C(=C)C(C)CCC(C)CCCC.CCC.
What is the InChIKey of (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane?
The InChIKey is DDPCBVORXYXODO-NKDSHCBJSA-N. The full InChI is InChI=1S/C17H30F2O.C3H8/c1-7-8-9-12(2)10-11-13(3)14(4)16(18)17(19)15(5)20-6;1-3-2/h12-13,16-17H,4-5,7-11H2,1-3,6H3;3H2,1-2H3/t12?,13?,16-,17?;/m0./s1.
What are the key properties of (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane?
(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane has a molecular weight of 332.52 g/mol, XLogP of 7.04, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene;propane is sourced from PubChem (CID 145312680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).