2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid

C23H42O2 — CID 173093496

IUPAC2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid
SMILESCCC(CC)C(=CC1CCCCCCCCCCCCCC1)C(=O)O
InChIInChI=1S/C23H42O2/c1-3-21(4-2)22(23(24)25)19-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20/h19-21H,3-18H2,1-2H3,(H,24,25)
InChIKeyYVWSKTWNUNWEBZ-UHFFFAOYSA-N
MW350.59 g/mol
LogP7.52
Rot. Bonds5

About 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid

2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid (PubChem CID 173093496) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid
PubChem CID173093496
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid
SMILESCCC(CC)C(=CC1CCCCCCCCCCCCCC1)C(=O)O
InChIInChI=1S/C23H42O2/c1-3-21(4-2)22(23(24)25)19-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20/h19-21H,3-18H2,1-2H3,(H,24,25)
InChIKeyYVWSKTWNUNWEBZ-UHFFFAOYSA-N
XLogP7.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.52
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-(cyclodecylmethylidene)-3-methylbutanoic acid
CID 66700134
(2Z)-2-(cyclopentylmethylidene)-3-methylbutanoic acid
CID 70351288
(E)-3-cyclopentyl-2-(methylamino)prop-2-enoic acid
CID 176706903
(Z)-5-ethyl-4-oxo-2-pentan-3-ylhept-2-enoic acid
CID 175456584
(E)-3-cyclohexyl-2-methylprop-2-enoic acid;(E)-2-methylbut-2-enoic acid
CID 67876019
(Z)-3-cyclopentyl-2-iodoprop-2-enoic acid
CID 87262408
chloroethene;3-cyclohexyl-2-methylprop-2-enoic acid
CID 173231321
1-cyclohexyl-3-ethylpentan-2-one
CID 114967631
(Z)-3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 15735587
3-cyclohexyl-2-[[hydroxy(2-methylpropyl)phosphoryl]methyl]prop-2-enoic acid
CID 54259580
3-(cyclopentylmethylidene)pentanedioic acid
CID 57132240
[(E)-2-iodobut-1-enyl]cyclohexane
CID 11219259

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid?
The IUPAC name of 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid (CID 173093496) is 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid.
What is the SMILES notation for 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid?
The canonical SMILES for 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid is CCC(CC)C(=CC1CCCCCCCCCCCCCC1)C(=O)O.
What is the InChIKey of 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid?
The InChIKey is YVWSKTWNUNWEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O2/c1-3-21(4-2)22(23(24)25)19-20-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20/h19-21H,3-18H2,1-2H3,(H,24,25).
What are the key properties of 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid?
2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid has a molecular weight of 350.59 g/mol, XLogP of 7.52, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopentadecylmethylidene)-3-ethylpentanoic acid is sourced from PubChem (CID 173093496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).