6-methylheptan-2-yl 2,3-diphenylprop-2-enoate

C23H28O2 — CID 175010267

IUPAC6-methylheptan-2-yl 2,3-diphenylprop-2-enoate
SMILESCC(C)CCCC(C)OC(=O)C(=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-18(2)11-10-12-19(3)25-23(24)22(21-15-8-5-9-16-21)17-20-13-6-4-7-14-20/h4-9,13-19H,10-12H2,1-3H3
InChIKeyVSTPNXLKSSQWTP-UHFFFAOYSA-N
MW336.48 g/mol
LogP5.99
Rot. Bonds8

About 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate

6-methylheptan-2-yl 2,3-diphenylprop-2-enoate (PubChem CID 175010267) has the molecular formula C23H28O2 and a molecular weight of 336.48 g/mol. Its IUPAC name is 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate.

Molecular Properties

Compound Name6-methylheptan-2-yl 2,3-diphenylprop-2-enoate
PubChem CID175010267
Molecular FormulaC23H28O2
Molecular Weight336.48 g/mol
Exact Mass336.21
IUPAC Name6-methylheptan-2-yl 2,3-diphenylprop-2-enoate
SMILESCC(C)CCCC(C)OC(=O)C(=Cc1ccccc1)c1ccccc1
InChIInChI=1S/C23H28O2/c1-18(2)11-10-12-19(3)25-23(24)22(21-15-8-5-9-16-21)17-20-13-6-4-7-14-20/h4-9,13-19H,10-12H2,1-3H3
InChIKeyVSTPNXLKSSQWTP-UHFFFAOYSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.48
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-1,2-diphenylpent-1-en-3-one
CID 54502058
(E)-6-methyl-1,2-diphenylhept-1-ene-3,4-dione
CID 102352907
ethyl (2E,4Z)-2,3-dimethyl-4,5-diphenylpenta-2,4-dienoate
CID 72736843
2-ethylhexyl 2,3-diphenylprop-2-enoate
CID 66844667
2-hydroxyethyl (Z)-2,3-diphenylprop-2-enoate
CID 173477816
ethenyl (Z)-2,3-diphenylprop-2-enoate
CID 19093241
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739
(1-benzoyloxy-2,6-dimethylheptyl) benzoate
CID 141326408
acetic acid;ethenyl 2,3-diphenylprop-2-enoate
CID 174744472
(E)-N-(3-methylbutan-2-yl)-2,3-diphenylprop-2-enamide
CID 133240414
[(R)-[(4S,5S)-5-[(R)-[(E)-2,3-diphenylprop-2-enoyl]oxy-phenylmethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl] (E)-2,3-diphenylprop-2-enoate
CID 71769621
ethyl (E)-2-phenyl-3-pyridin-4-ylprop-2-enoate
CID 71746947

Frequently Asked Questions

What is the IUPAC name of 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate?
The IUPAC name of 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate (CID 175010267) is 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate.
What is the SMILES notation for 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate?
The canonical SMILES for 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate is CC(C)CCCC(C)OC(=O)C(=Cc1ccccc1)c1ccccc1.
What is the InChIKey of 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate?
The InChIKey is VSTPNXLKSSQWTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2/c1-18(2)11-10-12-19(3)25-23(24)22(21-15-8-5-9-16-21)17-20-13-6-4-7-14-20/h4-9,13-19H,10-12H2,1-3H3.
What are the key properties of 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate?
6-methylheptan-2-yl 2,3-diphenylprop-2-enoate has a molecular weight of 336.48 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylheptan-2-yl 2,3-diphenylprop-2-enoate is sourced from PubChem (CID 175010267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).