2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid

C16H20O2 — CID 68815602

IUPAC2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)CC1CCCCC1
InChIInChI=1S/C16H20O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H,17,18)
InChIKeyCOLAUDICGFEEJJ-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.12
Rot. Bonds4

About 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid

2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid (PubChem CID 68815602) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
PubChem CID68815602
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)CC1CCCCC1
InChIInChI=1S/C16H20O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H,17,18)
InChIKeyCOLAUDICGFEEJJ-UHFFFAOYSA-N
XLogP4.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclohexylmethyl)-5-phenylpenta-2,4-dienoic acid
CID 57130358
2-(cyclohexylmethoxy)-3-phenylprop-2-enoic acid
CID 54385999
(Z)-2-cyclohexyl-3-phenylprop-2-enoic acid
CID 15445735
(2E)-4-(azepan-1-yl)-2-benzylidene-4-oxobutanoic acid
CID 139610719
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
2-cyclohexyl-3-phenylprop-2-enal
CID 85353011
2-cyclopentyl-1-phenylethanone;hydrochloride
CID 174593040
2-(cyclopentanecarbonyl)-3-phenylprop-2-enoic acid
CID 144576861
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
2-[4-[[[(E)-2-phenylethenoxy]sulfinylamino]methyl]cycloicosyl]acetic acid
CID 54095791
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid (CID 68815602) is 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid is O=C(O)C(=Cc1ccccc1)CC1CCCCC1.
What is the InChIKey of 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid?
The InChIKey is COLAUDICGFEEJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c17-16(18)15(11-13-7-3-1-4-8-13)12-14-9-5-2-6-10-14/h1,3-4,7-8,11,14H,2,5-6,9-10,12H2,(H,17,18).
What are the key properties of 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid?
2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid has a molecular weight of 244.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylmethyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 68815602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).