2-phenylethyl (E)-6-methylhept-2-enoate

C16H22O2 — CID 155384300

IUPAC2-phenylethyl (E)-6-methylhept-2-enoate
SMILESCC(C)CC/C=C/C(=O)OCCc1ccccc1
InChIInChI=1S/C16H22O2/c1-14(2)8-6-7-11-16(17)18-13-12-15-9-4-3-5-10-15/h3-5,7,9-11,14H,6,8,12-13H2,1-2H3/b11-7+
InChIKeyCQYWHKDHJIFKKV-YRNVUSSQSA-N
MW246.35 g/mol
LogP3.76
Rot. Bonds7

About 2-phenylethyl (E)-6-methylhept-2-enoate

2-phenylethyl (E)-6-methylhept-2-enoate (PubChem CID 155384300) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-phenylethyl (E)-6-methylhept-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-6-methylhept-2-enoate
PubChem CID155384300
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name2-phenylethyl (E)-6-methylhept-2-enoate
SMILESCC(C)CC/C=C/C(=O)OCCc1ccccc1
InChIInChI=1S/C16H22O2/c1-14(2)8-6-7-11-16(17)18-13-12-15-9-4-3-5-10-15/h3-5,7,9-11,14H,6,8,12-13H2,1-2H3/b11-7+
InChIKeyCQYWHKDHJIFKKV-YRNVUSSQSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
2-phenylethyl (E)-but-2-enoate
CID 5354304
4-O-(2-hydroxypropyl) 1-O-(2-phenylethyl) but-2-enedioate
CID 54472095
2-phenylethyl (E,6R)-6-[(3R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxyhept-2-enoate
CID 155384317
2-phenylethyl 4-methylpentanoate
CID 69256004
2-phenylethyl (E,5R,6S)-5,6,7-trihydroxyhept-2-enoate
CID 150583072
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
benzyl hex-2-enoate
CID 3828590
ethyl (E)-9-phenylnon-2-enoate
CID 10753852
4-methylpentyl (E)-4-[benzyl(2-phenylethyl)amino]-4-oxobut-2-enoate
CID 91699460
4-methylpentyl 2-[2-oxo-2-(2-phenylethoxy)ethoxy]acetate
CID 91703214
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-6-methylhept-2-enoate?
The IUPAC name of 2-phenylethyl (E)-6-methylhept-2-enoate (CID 155384300) is 2-phenylethyl (E)-6-methylhept-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-6-methylhept-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-6-methylhept-2-enoate is CC(C)CC/C=C/C(=O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-6-methylhept-2-enoate?
The InChIKey is CQYWHKDHJIFKKV-YRNVUSSQSA-N. The full InChI is InChI=1S/C16H22O2/c1-14(2)8-6-7-11-16(17)18-13-12-15-9-4-3-5-10-15/h3-5,7,9-11,14H,6,8,12-13H2,1-2H3/b11-7+.
What are the key properties of 2-phenylethyl (E)-6-methylhept-2-enoate?
2-phenylethyl (E)-6-methylhept-2-enoate has a molecular weight of 246.35 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-6-methylhept-2-enoate is sourced from PubChem (CID 155384300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).