2-methylidene-3-(2-phenylethenyl)heptanoic acid

C16H20O2 — CID 54501886

IUPAC2-methylidene-3-(2-phenylethenyl)heptanoic acid
SMILESC=C(C(=O)O)C(C=Cc1ccccc1)CCCC
InChIInChI=1S/C16H20O2/c1-3-4-10-15(13(2)16(17)18)12-11-14-8-6-5-7-9-14/h5-9,11-12,15H,2-4,10H2,1H3,(H,17,18)
InChIKeyYCZTWUDPVSSHLY-UHFFFAOYSA-N
MW244.33 g/mol
LogP4.15
Rot. Bonds7

About 2-methylidene-3-(2-phenylethenyl)heptanoic acid

2-methylidene-3-(2-phenylethenyl)heptanoic acid (PubChem CID 54501886) has the molecular formula C16H20O2 and a molecular weight of 244.33 g/mol. Its IUPAC name is 2-methylidene-3-(2-phenylethenyl)heptanoic acid.

Molecular Properties

Compound Name2-methylidene-3-(2-phenylethenyl)heptanoic acid
PubChem CID54501886
Molecular FormulaC16H20O2
Molecular Weight244.33 g/mol
Exact Mass244.15
IUPAC Name2-methylidene-3-(2-phenylethenyl)heptanoic acid
SMILESC=C(C(=O)O)C(C=Cc1ccccc1)CCCC
InChIInChI=1S/C16H20O2/c1-3-4-10-15(13(2)16(17)18)12-11-14-8-6-5-7-9-14/h5-9,11-12,15H,2-4,10H2,1H3,(H,17,18)
InChIKeyYCZTWUDPVSSHLY-UHFFFAOYSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 54.15
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

3-[2-(diethylamino)ethyl]-2-methylidene-5-phenylpent-4-enoic acid
CID 69218252
[(E)-3-methylhept-1-enyl]benzene
CID 12949923
2-[(E)-1-hydroxy-3-phenylprop-2-enyl]octanoic acid
CID 146374482
3-hydroxy-2-methylidene-5-phenyl-1-tributylsilylpent-4-en-1-one
CID 139609799
methyl 2-(2-phenylethenyl)pentanoate
CID 174248915
(Z)-3-hexyl-2-methylideneundec-4-enoic acid
CID 88795819
(E,4S)-4-hydroxy-1-phenyloct-1-en-3-one
CID 100976642
(E)-4-chloro-3-hydroxy-1-phenylnon-1-en-5-one
CID 11242590
4-dodecyl-2-ethyl-5-methylidenehex-2-enedioic acid
CID 88688655
methyl (E)-2-ethyl-4-phenylbut-3-enoate
CID 23244812
(E)-4,4-dichloro-3-hydroxy-1-phenyldec-1-en-5-one
CID 10380966
(E)-5-hydroxy-1-phenylnon-1-en-3-one
CID 11264760

Frequently Asked Questions

What is the IUPAC name of 2-methylidene-3-(2-phenylethenyl)heptanoic acid?
The IUPAC name of 2-methylidene-3-(2-phenylethenyl)heptanoic acid (CID 54501886) is 2-methylidene-3-(2-phenylethenyl)heptanoic acid.
What is the SMILES notation for 2-methylidene-3-(2-phenylethenyl)heptanoic acid?
The canonical SMILES for 2-methylidene-3-(2-phenylethenyl)heptanoic acid is C=C(C(=O)O)C(C=Cc1ccccc1)CCCC.
What is the InChIKey of 2-methylidene-3-(2-phenylethenyl)heptanoic acid?
The InChIKey is YCZTWUDPVSSHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O2/c1-3-4-10-15(13(2)16(17)18)12-11-14-8-6-5-7-9-14/h5-9,11-12,15H,2-4,10H2,1H3,(H,17,18).
What are the key properties of 2-methylidene-3-(2-phenylethenyl)heptanoic acid?
2-methylidene-3-(2-phenylethenyl)heptanoic acid has a molecular weight of 244.33 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylidene-3-(2-phenylethenyl)heptanoic acid is sourced from PubChem (CID 54501886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).