1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane

C20H34F2O2 — CID 145009682

IUPAC1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)OCC(C)C(C)CCC(C)CC
InChIInChI=1S/C20H34F2O2/c1-9-13(2)10-11-14(3)15(4)12-24-17(6)16(5)19(21)20(22)18(7)23-8/h13-15,17H,5,7,9-12H2,1-4,6,8H3/b20-19-
InChIKeyXXXZQVZFZYYLSQ-VXPUYCOJSA-N
MW344.49 g/mol
LogP6.36
Rot. Bonds12

About 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane

1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane (PubChem CID 145009682) has the molecular formula C20H34F2O2 and a molecular weight of 344.49 g/mol. Its IUPAC name is 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane.

Molecular Properties

Compound Name1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane
PubChem CID145009682
Molecular FormulaC20H34F2O2
Molecular Weight344.49 g/mol
Exact Mass344.25
IUPAC Name1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane
SMILESC=C(OC)/C(F)=C(/F)C(=C)C(C)OCC(C)C(C)CCC(C)CC
InChIInChI=1S/C20H34F2O2/c1-9-13(2)10-11-14(3)15(4)12-24-17(6)16(5)19(21)20(22)18(7)23-8/h13-15,17H,5,7,9-12H2,1-4,6,8H3/b20-19-
InChIKeyXXXZQVZFZYYLSQ-VXPUYCOJSA-N
XLogP6.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.49
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane?
The IUPAC name of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane (CID 145009682) is 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane.
What is the SMILES notation for 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane?
The canonical SMILES for 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane is C=C(OC)/C(F)=C(/F)C(=C)C(C)OCC(C)C(C)CCC(C)CC.
What is the InChIKey of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane?
The InChIKey is XXXZQVZFZYYLSQ-VXPUYCOJSA-N. The full InChI is InChI=1S/C20H34F2O2/c1-9-13(2)10-11-14(3)15(4)12-24-17(6)16(5)19(21)20(22)18(7)23-8/h13-15,17H,5,7,9-12H2,1-4,6,8H3/b20-19-.
What are the key properties of 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane?
1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane has a molecular weight of 344.49 g/mol, XLogP of 6.36, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4Z)-4,5-difluoro-6-methoxy-3-methylidenehepta-4,6-dien-2-yl]oxy-2,3,6-trimethyloctane is sourced from PubChem (CID 145009682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).