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

C17H30F2O — CID 145312681

IUPAC(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene
SMILESC=C(OC)C(F)[C@@H](F)C(=C)C(C)CCC(C)CCCC
InChIInChI=1S/C17H30F2O/c1-7-8-9-12(2)10-11-13(3)14(4)16(18)17(19)15(5)20-6/h12-13,16-17H,4-5,7-11H2,1-3,6H3/t12?,13?,16-,17?/m0/s1
InChIKeyUUTPOGNBTFFCSW-XFCAVVGMSA-N
MW288.42 g/mol
LogP5.62
Rot. Bonds11

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

(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene (PubChem CID 145312681) has the molecular formula C17H30F2O and a molecular weight of 288.42 g/mol. Its IUPAC name is (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene.

Molecular Properties

Compound Name(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene
PubChem CID145312681
Molecular FormulaC17H30F2O
Molecular Weight288.42 g/mol
Exact Mass288.23
IUPAC Name(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene
SMILESC=C(OC)C(F)[C@@H](F)C(=C)C(C)CCC(C)CCCC
InChIInChI=1S/C17H30F2O/c1-7-8-9-12(2)10-11-13(3)14(4)16(18)17(19)15(5)20-6/h12-13,16-17H,4-5,7-11H2,1-3,6H3/t12?,13?,16-,17?/m0/s1
InChIKeyUUTPOGNBTFFCSW-XFCAVVGMSA-N
XLogP5.62
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.42
LogP ≤ 55.62
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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Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene?
The IUPAC name of (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene (CID 145312681) is (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene.
What is the SMILES notation for (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene?
The canonical SMILES for (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene is C=C(OC)C(F)[C@@H](F)C(=C)C(C)CCC(C)CCCC.
What is the InChIKey of (4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene?
The InChIKey is UUTPOGNBTFFCSW-XFCAVVGMSA-N. The full InChI is InChI=1S/C17H30F2O/c1-7-8-9-12(2)10-11-13(3)14(4)16(18)17(19)15(5)20-6/h12-13,16-17H,4-5,7-11H2,1-3,6H3/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?
(4S)-3,4-difluoro-2-methoxy-6,9-dimethyl-5-methylidenetridec-1-ene has a molecular weight of 288.42 g/mol, XLogP of 5.62, 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 is sourced from PubChem (CID 145312681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).