[2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate

C19H26O4 — CID 6296253

IUPAC[2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate
SMILESCCCCC/C(=C\c1ccccc1)C1OCC(COC(C)=O)O1
InChIInChI=1S/C19H26O4/c1-3-4-6-11-17(12-16-9-7-5-8-10-16)19-22-14-18(23-19)13-21-15(2)20/h5,7-10,12,18-19H,3-4,6,11,13-14H2,1-2H3/b17-12+
InChIKeyDIVBJTJVOFKRKN-SFQUDFHCSA-N
MW318.41 g/mol
LogP3.95
Rot. Bonds8

About [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate

[2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 6296253) has the molecular formula C19H26O4 and a molecular weight of 318.41 g/mol. Its IUPAC name is [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate
PubChem CID6296253
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
IUPAC Name[2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate
SMILESCCCCC/C(=C\c1ccccc1)C1OCC(COC(C)=O)O1
InChIInChI=1S/C19H26O4/c1-3-4-6-11-17(12-16-9-7-5-8-10-16)19-22-14-18(23-19)13-21-15(2)20/h5,7-10,12,18-19H,3-4,6,11,13-14H2,1-2H3/b17-12+
InChIKeyDIVBJTJVOFKRKN-SFQUDFHCSA-N
XLogP3.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-2-[(Z)-1-phenylhept-1-en-2-yl]-1,3-dioxolane
CID 6374281
[(2Z)-2-benzylideneheptyl] acetate
CID 5371723
[(2R,6S)-6-(phenylmethoxymethyl)-1,4-dioxan-2-yl]methyl acetate
CID 93493280
2-[(4-methyl-5-phenylpent-4-enoxy)methyl]oxirane
CID 174818397
2,3-dihydro-1,4-benzodioxin-3-ylmethyl acetate
CID 3744758
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylideneicosanamide
CID 167436455
(E)-2-methyl-1-phenylnon-1-en-3-one
CID 102243478
ethyl 2-benzylidenedecanoate
CID 70212022
(Z)-octadec-9-enoic acid;2-(phenoxymethyl)oxirane
CID 157086332
2-methylidenehenicosanoic acid;2-methyl-3-phenylprop-2-enoic acid
CID 70268950
(E)-1-phenyl-2-(phenylselanylmethyl)non-1-en-3-one
CID 177396673

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate (CID 6296253) is [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate is CCCCC/C(=C\c1ccccc1)C1OCC(COC(C)=O)O1.
What is the InChIKey of [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is DIVBJTJVOFKRKN-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H26O4/c1-3-4-6-11-17(12-16-9-7-5-8-10-16)19-22-14-18(23-19)13-21-15(2)20/h5,7-10,12,18-19H,3-4,6,11,13-14H2,1-2H3/b17-12+.
What are the key properties of [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate?
[2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 318.41 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-1-phenylhept-1-en-2-yl]-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 6296253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).