1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate

C19H28O3 — CID 177424890

IUPAC1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate
SMILESC/C=C/C[C@@H](CCc1ccccc1)OC(CCC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-13-18(15-14-17-11-8-7-9-12-17)22-19(10-5-2)21-16(3)20/h4,6-9,11-12,18-19H,5,10,13-15H2,1-3H3/b6-4+/t18-,19?/m0/s1
InChIKeyICCDAMBKJPROOG-QPUFDUTASA-N
MW304.43 g/mol
LogP4.66
Rot. Bonds10

About 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate

1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate (PubChem CID 177424890) has the molecular formula C19H28O3 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate.

Molecular Properties

Compound Name1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate
PubChem CID177424890
Molecular FormulaC19H28O3
Molecular Weight304.43 g/mol
Exact Mass304.20
IUPAC Name1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate
SMILESC/C=C/C[C@@H](CCc1ccccc1)OC(CCC)OC(C)=O
InChIInChI=1S/C19H28O3/c1-4-6-13-18(15-14-17-11-8-7-9-12-17)22-19(10-5-2)21-16(3)20/h4,6-9,11-12,18-19H,5,10,13-15H2,1-3H3/b6-4+/t18-,19?/m0/s1
InChIKeyICCDAMBKJPROOG-QPUFDUTASA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-phenylhexan-3-yl hydrogen carbonate
CID 67178978
(1-acetyloxy-4-phenylbutyl) acetate
CID 15889700
1-[(E)-1-phenylhex-4-en-3-yl]oxyethyl acetate
CID 11832226
(2-acetyloxy-4-phenylbutyl) acetate
CID 15049204
[(Z)-5-acetyloxy-2-methyl-7-phenylhept-2-enyl] acetate
CID 10566425
3-oxo-3-(1-phenylhexan-3-yloxy)propanoic acid
CID 22620509
(4-oxo-1-phenylhexan-3-yl) acetate
CID 71337403
1-phenylheptan-3-yl hydrogen carbonate
CID 67177512
(9-hydroxy-1-phenylnonan-3-yl) acetate
CID 10850236
(1-oxo-1-phenylhex-4-en-2-yl) acetate
CID 70447043
3-(2-phenylethyl)hept-5-en-1-ol
CID 170009681
5-phenylpent-1-yn-3-yl acetate
CID 10035749

Frequently Asked Questions

What is the IUPAC name of 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate?
The IUPAC name of 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate (CID 177424890) is 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate.
What is the SMILES notation for 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate?
The canonical SMILES for 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate is C/C=C/C[C@@H](CCc1ccccc1)OC(CCC)OC(C)=O.
What is the InChIKey of 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate?
The InChIKey is ICCDAMBKJPROOG-QPUFDUTASA-N. The full InChI is InChI=1S/C19H28O3/c1-4-6-13-18(15-14-17-11-8-7-9-12-17)22-19(10-5-2)21-16(3)20/h4,6-9,11-12,18-19H,5,10,13-15H2,1-3H3/b6-4+/t18-,19?/m0/s1.
What are the key properties of 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate?
1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate has a molecular weight of 304.43 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,3R)-1-phenylhept-5-en-3-yl]oxybutyl acetate is sourced from PubChem (CID 177424890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).