(3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene

C13H20F2O — CID 162762485

IUPAC(3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene
SMILESC=C/C(=C\C(=C)CC)C(F)(F)COCCC
InChIInChI=1S/C13H20F2O/c1-5-8-16-10-13(14,15)12(7-3)9-11(4)6-2/h7,9H,3-6,8,10H2,1-2H3/b12-9+
InChIKeyDCBMUFRMLAOQDK-FMIVXFBMSA-N
MW230.30 g/mol
LogP4.13
Rot. Bonds8

About (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene

(3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene (PubChem CID 162762485) has the molecular formula C13H20F2O and a molecular weight of 230.30 g/mol. Its IUPAC name is (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene.

Molecular Properties

Compound Name(3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene
PubChem CID162762485
Molecular FormulaC13H20F2O
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene
SMILESC=C/C(=C\C(=C)CC)C(F)(F)COCCC
InChIInChI=1S/C13H20F2O/c1-5-8-16-10-13(14,15)12(7-3)9-11(4)6-2/h7,9H,3-6,8,10H2,1-2H3/b12-9+
InChIKeyDCBMUFRMLAOQDK-FMIVXFBMSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene?
The IUPAC name of (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene (CID 162762485) is (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene.
What is the SMILES notation for (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene?
The canonical SMILES for (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene is C=C/C(=C\C(=C)CC)C(F)(F)COCCC.
What is the InChIKey of (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene?
The InChIKey is DCBMUFRMLAOQDK-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H20F2O/c1-5-8-16-10-13(14,15)12(7-3)9-11(4)6-2/h7,9H,3-6,8,10H2,1-2H3/b12-9+.
What are the key properties of (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene?
(3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene has a molecular weight of 230.30 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(1,1-difluoro-2-propoxyethyl)-5-methylidenehepta-1,3-diene is sourced from PubChem (CID 162762485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).