[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate

C12H18F2O3 — CID 143690456

IUPAC[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate
SMILESC/C=C\C(=C/CC)COC(=O)CCOC(F)F
InChIInChI=1S/C12H18F2O3/c1-3-5-10(6-4-2)9-17-11(15)7-8-16-12(13)14/h3,5-6,12H,4,7-9H2,1-2H3/b5-3-,10-6+
InChIKeyBWIBCSQQADGWSZ-UTMABKKZSA-N
MW248.27 g/mol
LogP3.07
Rot. Bonds8

About [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate

[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate (PubChem CID 143690456) has the molecular formula C12H18F2O3 and a molecular weight of 248.27 g/mol. Its IUPAC name is [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate.

Molecular Properties

Compound Name[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate
PubChem CID143690456
Molecular FormulaC12H18F2O3
Molecular Weight248.27 g/mol
Exact Mass248.12
IUPAC Name[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate
SMILESC/C=C\C(=C/CC)COC(=O)CCOC(F)F
InChIInChI=1S/C12H18F2O3/c1-3-5-10(6-4-2)9-17-11(15)7-8-16-12(13)14/h3,5-6,12H,4,7-9H2,1-2H3/b5-3-,10-6+
InChIKeyBWIBCSQQADGWSZ-UTMABKKZSA-N
XLogP3.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate?
The IUPAC name of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate (CID 143690456) is [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate.
What is the SMILES notation for [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate?
The canonical SMILES for [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate is C/C=C\C(=C/CC)COC(=O)CCOC(F)F.
What is the InChIKey of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate?
The InChIKey is BWIBCSQQADGWSZ-UTMABKKZSA-N. The full InChI is InChI=1S/C12H18F2O3/c1-3-5-10(6-4-2)9-17-11(15)7-8-16-12(13)14/h3,5-6,12H,4,7-9H2,1-2H3/b5-3-,10-6+.
What are the key properties of [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate?
[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate has a molecular weight of 248.27 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[(Z)-prop-1-enyl]pent-2-enyl] 3-(difluoromethoxy)propanoate is sourced from PubChem (CID 143690456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).